(17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C27H39NO2 — CID 23383247

About (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 23383247) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 23383247
• Molecular Formula: C27H39NO2
• Molecular Weight: 409.61 g/mol
• Exact Mass: 409.30
• IUPAC Name: (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1Cc2cc(O)ccc2C2CCC3(C)/C(=C/COCC4CCCN4C)CCC3C12
• InChI: InChI=1S/C27H39NO2/c1-18-15-19-16-22(29)7-8-23(19)24-10-12-27(2)20(6-9-25(27)26(18)24)11-14-30-17-21-5-4-13-28(21)3/h7-8,11,16,18,21,24-26,29H,4-6,9-10,12-15,17H2,1-3H3/b20-11+
• InChIKey: WIJFFNGLQVXDAU-RGVLZGJSSA-N
• XLogP: 5.53
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 23383247) is (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CC1Cc2cc(O)ccc2C2CCC3(C)/C(=C/COCC4CCCN4C)CCC3C12.

What is the InChIKey of (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is WIJFFNGLQVXDAU-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H39NO2/c1-18-15-19-16-22(29)7-8-23(19)24-10-12-27(2)20(6-9-25(27)26(18)24)11-14-30-17-21-5-4-13-28(21)3/h7-8,11,16,18,21,24-26,29H,4-6,9-10,12-15,17H2,1-3H3/b20-11+.

What are the key properties of (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 409.61 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23383247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).