(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H25ClO2 — CID 134131063

IUPAC(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H25ClO2/c1-24-13-12-17-16-8-10-21(26)23(14-2-4-15(25)5-3-14)19(16)7-6-18(17)20(24)9-11-22(24)27/h2-5,8,10,17-18,20,26H,6-7,9,11-13H2,1H3/t17-,18-,20+,24+/m1/s1
InChIKeyUVBKVMWKVZALFZ-OMANQYLTSA-N
MW380.92 g/mol
LogP6.14
Rot. Bonds1

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

(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134131063) has the molecular formula C24H25ClO2 and a molecular weight of 380.92 g/mol. Its IUPAC name is (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID134131063
Molecular FormulaC24H25ClO2
Molecular Weight380.92 g/mol
Exact Mass380.15
IUPAC Name(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H25ClO2/c1-24-13-12-17-16-8-10-21(26)23(14-2-4-15(25)5-3-14)19(16)7-6-18(17)20(24)9-11-22(24)27/h2-5,8,10,17-18,20,26H,6-7,9,11-13H2,1H3/t17-,18-,20+,24+/m1/s1
InChIKeyUVBKVMWKVZALFZ-OMANQYLTSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134131063) is (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is UVBKVMWKVZALFZ-OMANQYLTSA-N. The full InChI is InChI=1S/C24H25ClO2/c1-24-13-12-17-16-8-10-21(26)23(14-2-4-15(25)5-3-14)19(16)7-6-18(17)20(24)9-11-22(24)27/h2-5,8,10,17-18,20,26H,6-7,9,11-13H2,1H3/t17-,18-,20+,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 380.92 g/mol, XLogP of 6.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-4-(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134131063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).