(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H31ClO3 — CID 57137944

About (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57137944) has the molecular formula C27H31ClO3 and a molecular weight of 439.00 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57137944
• Molecular Formula: C27H31ClO3
• Molecular Weight: 439.00 g/mol
• Exact Mass: 438.20
• IUPAC Name: (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(Cl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C=CCO
• InChI: InChI=1S/C27H31ClO3/c1-26-16-23(17-3-6-19(28)7-4-17)25-21-10-8-20(30)15-18(21)5-9-22(25)24(26)11-13-27(26,31)12-2-14-29/h2-4,6-7,12,15,22-24,29,31H,5,8-11,13-14,16H2,1H3/t22-,23+,24-,26-,27-/m0/s1
• InChIKey: RQKRQXDSXDNYLQ-YEEPMTPTSA-N
• XLogP: 5.52
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57137944) is (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(Cl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C=CCO.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is RQKRQXDSXDNYLQ-YEEPMTPTSA-N. The full InChI is InChI=1S/C27H31ClO3/c1-26-16-23(17-3-6-19(28)7-4-17)25-21-10-8-20(30)15-18(21)5-9-22(25)24(26)11-13-27(26,31)12-2-14-29/h2-4,6-7,12,15,22-24,29,31H,5,8-11,13-14,16H2,1H3/t22-,23+,24-,26-,27-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 439.00 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57137944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).