(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H26O2 — CID 66886606

IUPAC(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=C)C2=O
InChIInChI=1S/C21H26O2/c1-4-21-10-8-17-16(18(21)11-13(2)19(21)23)6-5-14-12-15(22)7-9-20(14,17)3/h4,12,16-18H,1-2,5-11H2,3H3/t16-,17+,18+,20+,21+/m1/s1
InChIKeyINKLZUKBXPGWQY-JOTVOLILSA-N
MW310.44 g/mol
LogP4.42
Rot. Bonds1

About (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 66886606) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID66886606
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=C)C2=O
InChIInChI=1S/C21H26O2/c1-4-21-10-8-17-16(18(21)11-13(2)19(21)23)6-5-14-12-15(22)7-9-20(14,17)3/h4,12,16-18H,1-2,5-11H2,3H3/t16-,17+,18+,20+,21+/m1/s1
InChIKeyINKLZUKBXPGWQY-JOTVOLILSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67025761
(8R,9R,10S,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125028473
(8R,9R,10R,13R,14R,17Z)-10,13-dimethyl-17-prop-2-enylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124921630
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9R,10R,13S,14S)-17-ethenyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70601580
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;prop-1-ene
CID 155355396
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-prop-2-enyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydronaphtho[2,1-f]quinolin-8-one
CID 139065420
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 66886606) is (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is C=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=C)C2=O.
What is the InChIKey of (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is INKLZUKBXPGWQY-JOTVOLILSA-N. The full InChI is InChI=1S/C21H26O2/c1-4-21-10-8-17-16(18(21)11-13(2)19(21)23)6-5-14-12-15(22)7-9-20(14,17)3/h4,12,16-18H,1-2,5-11H2,3H3/t16-,17+,18+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 310.44 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 66886606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).