(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H31ClO2 — CID 91564183

About (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91564183) has the molecular formula C26H31ClO2 and a molecular weight of 410.99 g/mol. Its IUPAC name is (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 91564183
• Molecular Formula: C26H31ClO2
• Molecular Weight: 410.99 g/mol
• Exact Mass: 410.20
• IUPAC Name: (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC(c3ccc(CCCl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2O
• InChI: InChI=1S/C26H31ClO2/c1-26-15-22(17-4-2-16(3-5-17)12-13-27)25-20-9-7-19(28)14-18(20)6-8-21(25)23(26)10-11-24(26)29/h2-5,14,21-24,29H,6-13,15H2,1H3/t21-,22?,23-,24?,26-/m0/s1
• InChIKey: BPYREFNUAHOCFP-CBPWRVFUSA-N
• XLogP: 5.73
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91564183) is (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-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)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC(c3ccc(CCCl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2O.

What is the InChIKey of (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is BPYREFNUAHOCFP-CBPWRVFUSA-N. The full InChI is InChI=1S/C26H31ClO2/c1-26-15-22(17-4-2-16(3-5-17)12-13-27)25-20-9-7-19(28)14-18(20)6-8-21(25)23(26)10-11-24(26)29/h2-5,14,21-24,29H,6-13,15H2,1H3/t21-,22?,23-,24?,26-/m0/s1.

What are the key properties of (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 410.99 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91564183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).