2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

C22H28O3 — CID 70500633

IUPAC2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C22H28O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8-13,16-19H,4-7H2,1-3H3,(H,24,25)/t13?,16-,17+,18-,19-,21-,22+/m0/s1
InChIKeyGMLLKGUQDZKCHH-VJFOQZSSSA-N
MW340.46 g/mol
LogP4.41
Rot. Bonds2

About 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 70500633) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID70500633
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C22H28O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8-13,16-19H,4-7H2,1-3H3,(H,24,25)/t13?,16-,17+,18-,19-,21-,22+/m0/s1
InChIKeyGMLLKGUQDZKCHH-VJFOQZSSSA-N
XLogP4.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 78122693
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 10991028
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(4S)-3-hydroxy-4-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 24938794
2-[(8S,9S,10R,13S,14S,17R)-1-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57148743
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
(8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 52931328
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
CID 59842309

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (CID 70500633) is 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is CC(C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C=C[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is GMLLKGUQDZKCHH-VJFOQZSSSA-N. The full InChI is InChI=1S/C22H28O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8-13,16-19H,4-7H2,1-3H3,(H,24,25)/t13?,16-,17+,18-,19-,21-,22+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 70500633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).