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

C25H37NO2 — CID 11467286

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

(7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11467286) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11467286
• Molecular Formula: C25H37NO2
• Molecular Weight: 383.58 g/mol
• Exact Mass: 383.28
• IUPAC Name: (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1Cc2cc(O)ccc2C2CC[C@]3(C)/C(=C/COCCN(C)C)CCC3C12
• InChI: InChI=1S/C25H37NO2/c1-17-15-18-16-20(27)6-7-21(18)22-9-11-25(2)19(5-8-23(25)24(17)22)10-13-28-14-12-26(3)4/h6-7,10,16-17,22-24,27H,5,8-9,11-15H2,1-4H3/b19-10+/t17?,22?,23?,24?,25-/m1/s1
• InChIKey: GQZWNJNOJJKVOH-CIFBCAIASA-N
• XLogP: 5.00
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.58
LogP ≤ 5	5.00
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 (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 11467286) is (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]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 (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CC1Cc2cc(O)ccc2C2CC[C@]3(C)/C(=C/COCCN(C)C)CCC3C12.

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

The InChIKey is GQZWNJNOJJKVOH-CIFBCAIASA-N. The full InChI is InChI=1S/C25H37NO2/c1-17-15-18-16-20(27)6-7-21(18)22-9-11-25(2)19(5-8-23(25)24(17)22)10-13-28-14-12-26(3)4/h6-7,10,16-17,22-24,27H,5,8-9,11-15H2,1-4H3/b19-10+/t17?,22?,23?,24?,25-/m1/s1.

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

(7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 383.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11467286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).