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

C19H28O2 — CID 152652399

IUPAC(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC(=O)[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)16(21)11-15(20)17(13)19/h5,13-14,16-17,21H,3-4,6-11H2,1-2H3/t13-,14+,16?,17-,18+,19-/m1/s1
InChIKeyZHVCQJYQQXNDBK-NLNWHLMBSA-N
MW288.43 g/mol
LogP3.88
Rot. Bonds

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

(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one (PubChem CID 152652399) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
PubChem CID152652399
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC(=O)[C@@H]12
InChIInChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)16(21)11-15(20)17(13)19/h5,13-14,16-17,21H,3-4,6-11H2,1-2H3/t13-,14+,16?,17-,18+,19-/m1/s1
InChIKeyZHVCQJYQQXNDBK-NLNWHLMBSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 163840860
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154216845
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
CID 141161315
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 154085877

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one (CID 152652399) is (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one is C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC(=O)[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one?
The InChIKey is ZHVCQJYQQXNDBK-NLNWHLMBSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)16(21)11-15(20)17(13)19/h5,13-14,16-17,21H,3-4,6-11H2,1-2H3/t13-,14+,16?,17-,18+,19-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one?
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one has a molecular weight of 288.43 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 152652399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).