(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one

C20H30O — CID 54283116

IUPAC(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h6,8,13-14,16-19H,3-5,7,9-12H2,1-2H3/t13?,14-,16-,17+,18+,19-,20+/m0/s1
InChIKeyRSEJFQBJVVSFHV-STANZVMRSA-N
MW286.46 g/mol
LogP5.01
Rot. Bonds1

About (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 54283116) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID54283116
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h6,8,13-14,16-19H,3-5,7,9-12H2,1-2H3/t13?,14-,16-,17+,18+,19-,20+/m0/s1
InChIKeyRSEJFQBJVVSFHV-STANZVMRSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one (CID 54283116) is (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one is CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RSEJFQBJVVSFHV-STANZVMRSA-N. The full InChI is InChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h6,8,13-14,16-19H,3-5,7,9-12H2,1-2H3/t13?,14-,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 286.46 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-5,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54283116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).