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

C31H38ClNO2 — CID 123639855

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

(8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123639855) has the molecular formula C31H38ClNO2 and a molecular weight of 492.10 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-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-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 123639855
• Molecular Formula: C31H38ClNO2
• Molecular Weight: 492.10 g/mol
• Exact Mass: 491.26
• IUPAC Name: (8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC3=C4CC(c5ccc(N6CCCCC6)cc5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CCl
• InChI: InChI=1S/C31H38ClNO2/c1-31-14-13-23-24(27(31)11-12-28(31)30(35)19-32)10-7-21-17-29(34)26(18-25(21)23)20-5-8-22(9-6-20)33-15-3-2-4-16-33/h5-6,8-9,17,24,26-28H,2-4,7,10-16,18-19H2,1H3/t24-,26?,27+,28-,31+/m1/s1
• InChIKey: HPTFSVPQVWORJN-GPOORBSRSA-N
• XLogP: 7.00
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.10
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-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-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123639855) is (8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-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-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-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-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC3=C4CC(c5ccc(N6CCCCC6)cc5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CCl.

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

The InChIKey is HPTFSVPQVWORJN-GPOORBSRSA-N. The full InChI is InChI=1S/C31H38ClNO2/c1-31-14-13-23-24(27(31)11-12-28(31)30(35)19-32)10-7-21-17-29(34)26(18-25(21)23)20-5-8-22(9-6-20)33-15-3-2-4-16-33/h5-6,8-9,17,24,26-28H,2-4,7,10-16,18-19H2,1H3/t24-,26?,27+,28-,31+/m1/s1.

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

(8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 492.10 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123639855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).