(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C20H30O — CID 141366706

IUPAC(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H30O/c1-3-20-10-4-5-18(20)16-7-6-14-13-15(21)8-11-19(14,2)17(16)9-12-20/h4,10,14,16-18H,3,5-9,11-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1
InChIKeyOHGXETIRMRVGSG-PYNNRZRQSA-N
MW286.46 g/mol
LogP5.15
Rot. Bonds1

About (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 141366706) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID141366706
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H30O/c1-3-20-10-4-5-18(20)16-7-6-14-13-15(21)8-11-19(14,2)17(16)9-12-20/h4,10,14,16-18H,3,5-9,11-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1
InChIKeyOHGXETIRMRVGSG-PYNNRZRQSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141360219
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(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
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 141366706) is (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OHGXETIRMRVGSG-PYNNRZRQSA-N. The full InChI is InChI=1S/C20H30O/c1-3-20-10-4-5-18(20)16-7-6-14-13-15(21)8-11-19(14,2)17(16)9-12-20/h4,10,14,16-18H,3,5-9,11-13H2,1-2H3/t14-,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 286.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).