(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C27H38O2 — CID 11406765

IUPAC(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C27H38O2/c1-25-15-16-27(29-3,17-19-7-5-4-6-8-19)18-20(25)9-10-21-22-11-12-24(28)26(22,2)14-13-23(21)25/h4-8,20-23H,9-18H2,1-3H3/t20?,21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyZGCFPQOIBUKGPL-LISMKILASA-N
MW394.60 g/mol
LogP6.23
Rot. Bonds3

About (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11406765) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11406765
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C27H38O2/c1-25-15-16-27(29-3,17-19-7-5-4-6-8-19)18-20(25)9-10-21-22-11-12-24(28)26(22,2)14-13-23(21)25/h4-8,20-23H,9-18H2,1-3H3/t20?,21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyZGCFPQOIBUKGPL-LISMKILASA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-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 (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11406765) is (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CO[C@]1(Cc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZGCFPQOIBUKGPL-LISMKILASA-N. The full InChI is InChI=1S/C27H38O2/c1-25-15-16-27(29-3,17-19-7-5-4-6-8-19)18-20(25)9-10-21-22-11-12-24(28)26(22,2)14-13-23(21)25/h4-8,20-23H,9-18H2,1-3H3/t20?,21-,22-,23-,25-,26-,27-/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 394.60 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).