(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C27H32O — CID 56982487

IUPAC(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCc1cccc(C#C[C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)c1
InChIInChI=1S/C27H32O/c1-18-5-3-6-19(15-18)8-9-21-17-27(2)14-4-7-25(27)24-12-10-20-16-22(28)11-13-23(20)26(21)24/h3,5-6,15-16,21,23-26H,4,7,10-14,17H2,1-2H3/t21-,23-,24-,25-,26+,27-/m0/s1
InChIKeyCLMNGFXJTLILBM-ROEKMXJKSA-N
MW372.55 g/mol
LogP6.10
Rot. Bonds

About (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 56982487) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID56982487
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCc1cccc(C#C[C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)c1
InChIInChI=1S/C27H32O/c1-18-5-3-6-19(15-18)8-9-21-17-27(2)14-4-7-25(27)24-12-10-20-16-22(28)11-13-23(20)26(21)24/h3,5-6,15-16,21,23-26H,4,7,10-14,17H2,1-2H3/t21-,23-,24-,25-,26+,27-/m0/s1
InChIKeyCLMNGFXJTLILBM-ROEKMXJKSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 56982487) is (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is Cc1cccc(C#C[C@H]2C[C@]3(C)CCC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)c1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CLMNGFXJTLILBM-ROEKMXJKSA-N. The full InChI is InChI=1S/C27H32O/c1-18-5-3-6-19(15-18)8-9-21-17-27(2)14-4-7-25(27)24-12-10-20-16-22(28)11-13-23(20)26(21)24/h3,5-6,15-16,21,23-26H,4,7,10-14,17H2,1-2H3/t21-,23-,24-,25-,26+,27-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.55 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-13-methyl-11-[2-(3-methylphenyl)ethynyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56982487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).