ChemFOnt: Showing chemical card for {14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid (CFc000157971)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:57 UTC

Chemfont ID

CFc000157971

Molecule Identification

Common Name

Definition

{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on {14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-16-yl}oxidanesulfonate	Generator
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-16-yl}oxidanesulphonate	Generator
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-16-yl}oxidanesulphonic acid	Generator
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonate	Generator
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulphonate	Generator
{14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₂H₇₂O₁₇S

Average Molecular Weight

881.08

Monoisotopic Molecular Weight

880.449022032

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OS(O)(=O)=O)=C(\C)CO

InChI Identifier

InChI=1S/C42H72O17S/c1-21(18-43)9-8-13-42(7,58-37-35(51)33(49)31(47)25(20-45)56-37)22-10-15-41(6)29(22)23(59-60(52,53)54)17-27-39(4)14-12-28(38(2,3)26(39)11-16-40(27,41)5)57-36-34(50)32(48)30(46)24(19-44)55-36/h9,22-37,43-51H,8,10-20H2,1-7H3,(H,52,53,54)/b21-9+

InChI Key

VZWUPQQJTYSFSU-ZVBGSRNCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
26-hydroxysteroid
Sulfated steroid skeleton
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.52 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-0.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	213.83 m³·mol⁻¹	ChemAxon
Polarizability	93.64 Å³	ChemAxon
Number of Rings	6	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

HMDB0177563

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 {14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid (CFc000157971)

MOL for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

3D MOL for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

3D SDF for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

3D-SDF for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

PDB for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

3D PDB for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

SMILES for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

INCHI for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

Structure for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)

3D Structure for CFc000157971 ({14-[(5E)-7-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl}oxidanesulfonic acid)