(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one

C29H38O2 — CID 57345587

IUPAC(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H38O2/c1-19-6-4-5-7-20(19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h4-9,13,22-26,30H,10-12,14-18H2,1-3H3/b13-8+/t22-,23-,24-,25-,26+,28-,29-/m0/s1
InChIKeyVWOLPPGOLFWUDJ-OROKFEPCSA-N
MW418.62 g/mol
LogP6.52
Rot. Bonds3

About (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 57345587) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID57345587
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H38O2/c1-19-6-4-5-7-20(19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h4-9,13,22-26,30H,10-12,14-18H2,1-3H3/b13-8+/t22-,23-,24-,25-,26+,28-,29-/m0/s1
InChIKeyVWOLPPGOLFWUDJ-OROKFEPCSA-N
XLogP6.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one 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 (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 57345587) is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is VWOLPPGOLFWUDJ-OROKFEPCSA-N. The full InChI is InChI=1S/C29H38O2/c1-19-6-4-5-7-20(19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h4-9,13,22-26,30H,10-12,14-18H2,1-3H3/b13-8+/t22-,23-,24-,25-,26+,28-,29-/m0/s1.
What are the key properties of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 418.62 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 57345587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).