(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C19H26O2 — CID 70017337

IUPAC(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2=C3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O
InChIInChI=1S/C19H26O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,14,16,18,21H,3-9H2,1-2H3/t11?,14-,16+,18+,19+/m1/s1
InChIKeyKAGBQXKUBZNZQX-VHQBTUMUSA-N
MW286.41 g/mol
LogP3.80
Rot. Bonds

About (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70017337) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70017337
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2=C3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O
InChIInChI=1S/C19H26O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,14,16,18,21H,3-9H2,1-2H3/t11?,14-,16+,18+,19+/m1/s1
InChIKeyKAGBQXKUBZNZQX-VHQBTUMUSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70017337) is (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1CC2=C3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O.
What is the InChIKey of (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KAGBQXKUBZNZQX-VHQBTUMUSA-N. The full InChI is InChI=1S/C19H26O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,14,16,18,21H,3-9H2,1-2H3/t11?,14-,16+,18+,19+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 286.41 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).