(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

C22H30O — CID 125028473

IUPAC(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
SMILESC=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C22H30O/c1-4-5-15-7-9-19-18-8-6-16-14-17(23)10-12-22(16,3)20(18)11-13-21(15,19)2/h4-5,14,18-20H,1,6-13H2,2-3H3/b15-5-/t18-,19-,20-,21+,22-/m1/s1
InChIKeyYDAROTPQYHWCPB-CLTAHHHQSA-N
MW310.48 g/mol
LogP5.63
Rot. Bonds1

About (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

(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 (PubChem CID 125028473) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125028473
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(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
SMILESC=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C22H30O/c1-4-5-15-7-9-19-18-8-6-16-14-17(23)10-12-22(16,3)20(18)11-13-21(15,19)2/h4-5,14,18-20H,1,6-13H2,2-3H3/b15-5-/t18-,19-,20-,21+,22-/m1/s1
InChIKeyYDAROTPQYHWCPB-CLTAHHHQSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

(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
(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)-10,13-dimethyl-17-(2-sulfinylethylidene)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 158116201
(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,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,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
(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
(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
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is YDAROTPQYHWCPB-CLTAHHHQSA-N. The full InChI is InChI=1S/C22H30O/c1-4-5-15-7-9-19-18-8-6-16-14-17(23)10-12-22(16,3)20(18)11-13-21(15,19)2/h4-5,14,18-20H,1,6-13H2,2-3H3/b15-5-/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.48 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125028473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).