(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H32O — CID 57066138

IUPAC(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CCC2=C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,19H,4-13H2,1-3H3/t14-,15?,19-,20+,21-/m0/s1
InChIKeyHBLYYTPRQQRJBV-DZNWYYNWSA-N
MW300.49 g/mol
LogP5.69
Rot. Bonds1

About (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57066138) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57066138
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CCC2=C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,19H,4-13H2,1-3H3/t14-,15?,19-,20+,21-/m0/s1
InChIKeyHBLYYTPRQQRJBV-DZNWYYNWSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67830284
3-[(9R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262727
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one
CID 10756529
(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
CID 22296153
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720
(4aR,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-2,4,4a,5,6,6a,7,9,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-3,8-dione
CID 90388246

Frequently Asked Questions

What is the IUPAC name of (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57066138) is (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@H]1CCC2=C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HBLYYTPRQQRJBV-DZNWYYNWSA-N. The full InChI is InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,19H,4-13H2,1-3H3/t14-,15?,19-,20+,21-/m0/s1.
What are the key properties of (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 300.49 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57066138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).