(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C26H35NO2 — CID 129295385

About (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 129295385) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 129295385
• Molecular Formula: C26H35NO2
• Molecular Weight: 393.57 g/mol
• Exact Mass: 393.27
• IUPAC Name: (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CN(C)c1ccc([C@H]2C[C@]3(C)C(O)CC[C@H]3[C@@H]3CCC4=C(CCC(=O)C4)[C@H]32)cc1
• InChI: InChI=1S/C26H35NO2/c1-26-15-22(16-4-7-18(8-5-16)27(2)3)25-20-11-9-19(28)14-17(20)6-10-21(25)23(26)12-13-24(26)29/h4-5,7-8,21-25,29H,6,9-15H2,1-3H3/t21-,22+,23-,24?,25+,26-/m0/s1
• InChIKey: LNRHNNYNLUVOMY-SCFFVHQRSA-N
• XLogP: 5.09
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 129295385) is (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CN(C)c1ccc([C@H]2C[C@]3(C)C(O)CC[C@H]3[C@@H]3CCC4=C(CCC(=O)C4)[C@H]32)cc1.

What is the InChIKey of (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is LNRHNNYNLUVOMY-SCFFVHQRSA-N. The full InChI is InChI=1S/C26H35NO2/c1-26-15-22(16-4-7-18(8-5-16)27(2)3)25-20-11-9-19(28)14-17(20)6-10-21(25)23(26)12-13-24(26)29/h4-5,7-8,21-25,29H,6,9-15H2,1-3H3/t21-,22+,23-,24?,25+,26-/m0/s1.

What are the key properties of (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 393.57 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129295385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).