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

C27H42N2O — CID 54751279

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

(17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 54751279) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 54751279
• Molecular Formula: C27H42N2O
• Molecular Weight: 410.65 g/mol
• Exact Mass: 410.33
• IUPAC Name: (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCN(CC)CCNC/C=C1\CCC2C3C(C)Cc4cc(O)ccc4C3CCC12C
• InChI: InChI=1S/C27H42N2O/c1-5-29(6-2)16-15-28-14-12-21-7-10-25-26-19(3)17-20-18-22(30)8-9-23(20)24(26)11-13-27(21,25)4/h8-9,12,18-19,24-26,28,30H,5-7,10-11,13-17H2,1-4H3/b21-12+
• InChIKey: WZGHYSXZHMLTBR-CIAFOILYSA-N
• XLogP: 5.35
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 54751279) is (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CCN(CC)CCNC/C=C1\CCC2C3C(C)Cc4cc(O)ccc4C3CCC12C.

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

The InChIKey is WZGHYSXZHMLTBR-CIAFOILYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-5-29(6-2)16-15-28-14-12-21-7-10-25-26-19(3)17-20-18-22(30)8-9-23(20)24(26)11-13-27(21,25)4/h8-9,12,18-19,24-26,28,30H,5-7,10-11,13-17H2,1-4H3/b21-12+.

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

(17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 410.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54751279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).