ChemFOnt: Showing chemical card for 6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid (CFc000138033)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:13:04 UTC

Chemfont ID

CFc000138033

Molecule Identification

Common Name

6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid

Definition

6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on 6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1S,2S,7S,11S,14S,15S)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-6-hydroxy-2-methylheptanoate	Generator
6-[(1S,2S,7S,11S,14S,15S)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoate	Generator

Chemical Formula

C₂₇H₄₆O₅

Average Molecular Weight

450.66

Monoisotopic Molecular Weight

450.334524581

IUPAC Name

6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid

Traditional Name

6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCCC(C)(O)[C@@]1([H])CC[C@@]2([H])C3([H])C([H])(O)C[C@]4([H])CC([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C27H46O5/c1-16(24(30)31)6-5-11-27(4,32)22-8-7-19-23-20(10-13-26(19,22)3)25(2)12-9-18(28)14-17(25)15-21(23)29/h16-23,28-29,32H,5-15H2,1-4H3,(H,30,31)/t16?,17-,18?,19-,20-,21?,22-,23?,25-,26-,27?/m0/s1

InChI Key

NRUPFRLNGUAVKB-DKQRYYPJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
20-hydroxysteroid
Steroid acid
3-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	0.016 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-0.095	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.73 m³·mol⁻¹	ChemAxon
Polarizability	53.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0157625

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 6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid (CFc000138033)

MOL for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

3D MOL for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

3D SDF for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

3D-SDF for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

PDB for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

3D PDB for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

SMILES for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

INCHI for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

Structure for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)

3D Structure for CFc000138033 (6-[(1S,2S,7S,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-6-hydroxy-2-methylheptanoic acid)