(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H34O2 — CID 10407320

IUPAC(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)15-18(14-17-6-4-3-5-7-17)24-21-8-9-23(28)26(21,2)13-11-22(24)25/h3-7,16,18,21-24,28H,8-15H2,1-2H3/t18-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyHMEDDHFFBWFEGG-XGPYINPKSA-N
MW378.56 g/mol
LogP5.35
Rot. Bonds2

About (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10407320) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID10407320
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)15-18(14-17-6-4-3-5-7-17)24-21-8-9-23(28)26(21,2)13-11-22(24)25/h3-7,16,18,21-24,28H,8-15H2,1-2H3/t18-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyHMEDDHFFBWFEGG-XGPYINPKSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 10407320) is (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HMEDDHFFBWFEGG-XGPYINPKSA-N. The full InChI is InChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)15-18(14-17-6-4-3-5-7-17)24-21-8-9-23(28)26(21,2)13-11-22(24)25/h3-7,16,18,21-24,28H,8-15H2,1-2H3/t18-,21+,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 378.56 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10407320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).