ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid (CFc000164924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:57 UTC

Chemfont ID

CFc000164924

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-9-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-9-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-9-yl]oxy}oxane-2-carboxylic acid	Generator
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulphoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₃₂H₅₃NO₁₇S₂

Average Molecular Weight

787.89

Monoisotopic Molecular Weight

787.275491599

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CCC(O)=NCCS(O)(=O)=O)C1([H])CCC2([H])C3([H])C([H])(CC4([H])CC([H])(CC[C@]4(C)C3([H])CC([H])(O)[C@]12C)OS(O)(=O)=O)OC1([H])OC([H])(C(O)=O)C([H])(O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C32H53NO17S2/c1-31-8-7-17(50-52(45,46)47)11-16(31)12-21(48-30-27(39)25(37)26(38)28(49-30)29(40)41)24-19-5-4-18(32(19,2)22(35)13-20(24)31)15(14-34)3-6-23(36)33-9-10-51(42,43)44/h15-22,24-28,30,34-35,37-39H,3-14H2,1-2H3,(H,33,36)(H,40,41)(H,42,43,44)(H,45,46,47)/t15?,16?,17?,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,30?,31-,32+/m0/s1

InChI Key

RGUTUYOFESSWLM-ADZJLDDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Sulfated steroid skeleton
12-hydroxysteroid
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Oxane
Pyran
Sulfate-ester
Sulfuric acid monoester
Sulfonyl
Cyclic alcohol
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic sulfuric acid or derivatives
Alkanesulfonic acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Polyol
Primary alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.53 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	307.47 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.84 m³·mol⁻¹	ChemAxon
Polarizability	80.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0184651

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid (CFc000164924)

MOL for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000164924 (3,4,5-trihydroxy-6-{[(2S,15R)-16-hydroxy-14-{1-hydroxy-4-[(2-sulfoethyl)-C-hydroxycarbonimidoyl]butan-2-yl}-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-9-yl]oxy}oxane-2-carboxylic acid)