ChemFOnt: Showing chemical card for 4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid (CFc000164776)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:42 UTC

Chemfont ID

CFc000164776

Molecule Identification

Common Name

4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid

Definition

4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Based on a literature review very few articles have been published on 4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(1S,2S,7S,10R,11S,14R,15S)-9-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pent-4-enoate	Generator
4-[(1S,2S,7S,10R,11S,14R,15S)-9-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Molecular Weight

374.565

Monoisotopic Molecular Weight

374.282095084

IUPAC Name

4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-4-enoic acid

Traditional Name

4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h16-20,22,25H,1,4-14H2,2-3H3,(H,26,27)/t16-,17+,18-,19-,20?,22-,23-,24+/m0/s1

InChI Key

UDAUBSBDPFJOLB-MHRKEUJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

Pregnane-skeleton
7-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.0017 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.38 m³·mol⁻¹	ChemAxon
Polarizability	44.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184493

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-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid (CFc000164776)

MOL for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

3D MOL for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

3D SDF for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

3D-SDF for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

PDB for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

3D PDB for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

SMILES for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

INCHI for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

Structure for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)

3D Structure for CFc000164776 (4-[(1S,2S,7S,10R,11S,14R,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pent-4-enoic acid)