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

C27H41NO3 — CID 91268692

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

(7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 91268692) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 91268692
• Molecular Formula: C27H41NO3
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.31
• IUPAC Name: (7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)C(=CCOCCOCCN(C)C)CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H41NO3/c1-19-17-20-18-22(29)6-7-23(20)24-9-11-27(2)21(5-8-25(27)26(19)24)10-13-30-15-16-31-14-12-28(3)4/h6-7,10,18-19,24-26,29H,5,8-9,11-17H2,1-4H3/t19-,24-,25+,26-,27-/m1/s1
• InChIKey: CQZHPHAGABCUTB-KGGTYKQNSA-N
• XLogP: 5.02
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 91268692) is (7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)C(=CCOCCOCCN(C)C)CC[C@H]3[C@H]12.

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

The InChIKey is CQZHPHAGABCUTB-KGGTYKQNSA-N. The full InChI is InChI=1S/C27H41NO3/c1-19-17-20-18-22(29)6-7-23(20)24-9-11-27(2)21(5-8-25(27)26(19)24)10-13-30-15-16-31-14-12-28(3)4/h6-7,10,18-19,24-26,29H,5,8-9,11-17H2,1-4H3/t19-,24-,25+,26-,27-/m1/s1.

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

(7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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 427.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]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 91268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).