(8R,9S,13S,14S)-2,4-bis(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H28Cl2O2 — CID 132819935

IUPAC(8R,9S,13S,14S)-2,4-bis(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]3c4cc(-c5ccc(Cl)cc5)c(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H28Cl2O2/c1-30-15-14-21-22(26(30)12-13-27(30)33)10-11-23-25(21)16-24(17-2-6-19(31)7-3-17)29(34)28(23)18-4-8-20(32)9-5-18/h2-9,16,21-22,26,34H,10-15H2,1H3/t21-,22+,26-,30-/m0/s1
InChIKeyZIEBFAYXCCNKSL-MHFIUEFXSA-N
MW491.46 g/mol
LogP8.46
Rot. Bonds2

About (8R,9S,13S,14S)-2,4-bis(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)-2,4-bis(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 132819935) has the molecular formula C30H28Cl2O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2,4-bis(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)-2,4-bis(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID132819935
Molecular FormulaC30H28Cl2O2
Molecular Weight491.46 g/mol
Exact Mass490.15
IUPAC Name(8R,9S,13S,14S)-2,4-bis(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]3c4cc(-c5ccc(Cl)cc5)c(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H28Cl2O2/c1-30-15-14-21-22(26(30)12-13-27(30)33)10-11-23-25(21)16-24(17-2-6-19(31)7-3-17)29(34)28(23)18-4-8-20(32)9-5-18/h2-9,16,21-22,26,34H,10-15H2,1H3/t21-,22+,26-,30-/m0/s1
InChIKeyZIEBFAYXCCNKSL-MHFIUEFXSA-N
XLogP8.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-2,4-bis(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)-2,4-bis(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)-2,4-bis(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 132819935) is (8R,9S,13S,14S)-2,4-bis(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)-2,4-bis(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)-2,4-bis(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]3c4cc(-c5ccc(Cl)cc5)c(O)c(-c5ccc(Cl)cc5)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-2,4-bis(4-chlorophenyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZIEBFAYXCCNKSL-MHFIUEFXSA-N. The full InChI is InChI=1S/C30H28Cl2O2/c1-30-15-14-21-22(26(30)12-13-27(30)33)10-11-23-25(21)16-24(17-2-6-19(31)7-3-17)29(34)28(23)18-4-8-20(32)9-5-18/h2-9,16,21-22,26,34H,10-15H2,1H3/t21-,22+,26-,30-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2,4-bis(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)-2,4-bis(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 491.46 g/mol, XLogP of 8.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2,4-bis(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 132819935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).