ChemFOnt: Showing chemical card for 4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid (CFc000164813)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:46 UTC

Chemfont ID

CFc000164813

Molecule Identification

Common Name

4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid

Definition

4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidate	Generator
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-5-hydroxy-N-(2-sulphoethyl)pentanimidate	Generator
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-5-hydroxy-N-(2-sulphoethyl)pentanimidic acid	Generator
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidate	Generator
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulphoethyl)pentanimidate	Generator
4-[(2S,15R)-2,15-Dimethyl-5,9-bis(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulphoethyl)pentanimidic acid	Generator

Chemical Formula

C₂₆H₄₅NO₁₃S₃

Average Molecular Weight

675.82

Monoisotopic Molecular Weight

675.205304035

IUPAC Name

4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid

Traditional Name

4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid

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[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H45NO13S3/c1-25-9-7-18(39-42(33,34)35)13-17(25)14-22(40-43(36,37)38)24-20-5-4-19(26(20,2)10-8-21(24)25)16(15-28)3-6-23(29)27-11-12-41(30,31)32/h16-22,24,28H,3-15H2,1-2H3,(H,27,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t16?,17?,18?,19?,20?,21?,22?,24?,25-,26+/m0/s1

InChI Key

MMBSBSKCSYWWCD-KGKMONJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
21-hydroxysteroid
Sulfated steroid skeleton
Hydroxysteroid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	6.05	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.39 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.04 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	4	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

HMDB0184531

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 4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid (CFc000164813)

MOL for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D MOL for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D SDF for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D-SDF for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

PDB for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D PDB for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

SMILES for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

INCHI for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

Structure for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)

3D Structure for CFc000164813 (4-[(2S,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-hydroxy-N-(2-sulfoethyl)pentanimidic acid)