(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H38O — CID 11773714

IUPAC(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C#C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H38O/c1-19-4-6-20(7-5-19)8-9-21-11-13-25-24-12-10-22-18-23(29)14-16-28(22,3)26(24)15-17-27(21,25)2/h4-7,21-26,29H,10-18H2,1-3H3/t21-,22-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKeyLOQIZFKHJHYCEJ-GOMSDNTOSA-N
MW390.61 g/mol
LogP6.37
Rot. Bonds

About (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11773714) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11773714
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C#C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H38O/c1-19-4-6-20(7-5-19)8-9-21-11-13-25-24-12-10-22-18-23(29)14-16-28(22,3)26(24)15-17-27(21,25)2/h4-7,21-26,29H,10-18H2,1-3H3/t21-,22-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKeyLOQIZFKHJHYCEJ-GOMSDNTOSA-N
XLogP6.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11773714) is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(C#C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LOQIZFKHJHYCEJ-GOMSDNTOSA-N. The full InChI is InChI=1S/C28H38O/c1-19-4-6-20(7-5-19)8-9-21-11-13-25-24-12-10-22-18-23(29)14-16-28(22,3)26(24)15-17-27(21,25)2/h4-7,21-26,29H,10-18H2,1-3H3/t21-,22-,23+,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 390.61 g/mol, XLogP of 6.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(4-methylphenyl)ethynyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11773714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).