(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C21H28O — CID 162861529

IUPAC(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O/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/h4-5,9,11,14,17-19H,1,6-8,10,12-13H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyLAEQSJPQYUFQGJ-NWSAAYAGSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds1

About (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162861529) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162861529
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O/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/h4-5,9,11,14,17-19H,1,6-8,10,12-13H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyLAEQSJPQYUFQGJ-NWSAAYAGSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 54243267
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 164578012
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54011091
(10S,13R,17R)-17-ethenyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54028032
bis((2S,4aS)-4a-methyl-5,6,7,8-tetrahydro-2H-naphthalen-2-ol);(4aS)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one;(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13R,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methane
CID 160879423
(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 144551942
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18331115
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162861529) is (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LAEQSJPQYUFQGJ-NWSAAYAGSA-N. The full InChI is InChI=1S/C21H28O/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/h4-5,9,11,14,17-19H,1,6-8,10,12-13H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 296.45 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162861529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).