(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O3 — CID 70614887

IUPAC(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,21-22H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKeyKNWQFULBDSFBMK-IGVQRDAMSA-N
MW318.46 g/mol
LogP3.24
Rot. Bonds1

About (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 70614887) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID70614887
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,21-22H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKeyKNWQFULBDSFBMK-IGVQRDAMSA-N
XLogP3.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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

Related Compounds

(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70604987
(3S,8R,9S,10R,13S,14S)-6-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22881879
(3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-6,13-dimethyl-17-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70605310
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-4,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734746
(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 141169648
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70604979
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 70614887) is (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC1=C2C[C@@H](O)CC[C@]2(CO)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is KNWQFULBDSFBMK-IGVQRDAMSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-9-14-15-3-4-18(23)19(15,2)7-6-16(14)20(11-21)8-5-13(22)10-17(12)20/h13-16,21-22H,3-11H2,1-2H3/t13-,14-,15-,16-,19-,20-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 318.46 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70614887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).