(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol

C21H36O2 — CID 158975805

IUPAC(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
SMILESCCO.C[C@@]12CCCC1C1CC=C3C[C@@H](O)CC[C@]3(C)C1CC2
InChIInChI=1S/C19H30O.C2H6O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18;1-2-3/h5,14-17,20H,3-4,6-12H2,1-2H3;3H,2H2,1H3/t14-,15?,16?,17?,18-,19-;/m0./s1
InChIKeyJOJLYTVJXWZCHO-RDESERJQSA-N
MW320.52 g/mol
LogP4.70
Rot. Bonds

About (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol

(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol (PubChem CID 158975805) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol.

Molecular Properties

Compound Name(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
PubChem CID158975805
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
SMILESCCO.C[C@@]12CCCC1C1CC=C3C[C@@H](O)CC[C@]3(C)C1CC2
InChIInChI=1S/C19H30O.C2H6O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18;1-2-3/h5,14-17,20H,3-4,6-12H2,1-2H3;3H,2H2,1H3/t14-,15?,16?,17?,18-,19-;/m0./s1
InChIKeyJOJLYTVJXWZCHO-RDESERJQSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol 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,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574495
(3R,8S,9R,10R,13S,14R)-3-[[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574492
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol?
The IUPAC name of (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol (CID 158975805) is (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol.
What is the SMILES notation for (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol?
The canonical SMILES for (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol is CCO.C[C@@]12CCCC1C1CC=C3C[C@@H](O)CC[C@]3(C)C1CC2.
What is the InChIKey of (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol?
The InChIKey is JOJLYTVJXWZCHO-RDESERJQSA-N. The full InChI is InChI=1S/C19H30O.C2H6O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18;1-2-3/h5,14-17,20H,3-4,6-12H2,1-2H3;3H,2H2,1H3/t14-,15?,16?,17?,18-,19-;/m0./s1.
What are the key properties of (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol?
(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol has a molecular weight of 320.52 g/mol, XLogP of 4.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol is sourced from PubChem (CID 158975805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).