(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one

C19H26O2 — CID 162661526

IUPAC(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h3-4,6-7,12-16,20H,5,8-11H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
InChIKeyHTDATMAZKKAVNN-NPFZYRJPSA-N
MW286.41 g/mol
LogP3.51
Rot. Bonds

About (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one

(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 162661526) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID162661526
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h3-4,6-7,12-16,20H,5,8-11H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
InChIKeyHTDATMAZKKAVNN-NPFZYRJPSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[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 (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one (CID 162661526) is (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC=CC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12.
What is the InChIKey of (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HTDATMAZKKAVNN-NPFZYRJPSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h3-4,6-7,12-16,20H,5,8-11H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1.
What are the key properties of (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one?
(5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 286.41 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 162661526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).