(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C20H28O3 — CID 67926890

IUPAC(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)CCC1C=C(C(=O)O)CC[C@@]13C
InChIInChI=1S/C20H28O3/c1-19-9-7-12(18(22)23)11-13(19)3-4-14-15-5-6-17(21)20(15,2)10-8-16(14)19/h11,13,16-17,21H,3-10H2,1-2H3,(H,22,23)/t13?,16-,17?,19+,20+/m1/s1
InChIKeyCGNHOJROYWVWLH-WLSNYXOGSA-N
MW316.44 g/mol
LogP4.08
Rot. Bonds1

About (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67926890) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID67926890
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)CCC1C=C(C(=O)O)CC[C@@]13C
InChIInChI=1S/C20H28O3/c1-19-9-7-12(18(22)23)11-13(19)3-4-14-15-5-6-17(21)20(15,2)10-8-16(14)19/h11,13,16-17,21H,3-10H2,1-2H3,(H,22,23)/t13?,16-,17?,19+,20+/m1/s1
InChIKeyCGNHOJROYWVWLH-WLSNYXOGSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 67926890) is (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is C[C@]12CC[C@@H]3C(=C1CCC2O)CCC1C=C(C(=O)O)CC[C@@]13C.
What is the InChIKey of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is CGNHOJROYWVWLH-WLSNYXOGSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-9-7-12(18(22)23)11-13(19)3-4-14-15-5-6-17(21)20(15,2)10-8-16(14)19/h11,13,16-17,21H,3-10H2,1-2H3,(H,22,23)/t13?,16-,17?,19+,20+/m1/s1.
What are the key properties of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).