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

C25H37NO2 — CID 54405250

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

(8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 54405250) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 54405250
• Molecular Formula: C25H37NO2
• Molecular Weight: 383.58 g/mol
• Exact Mass: 383.28
• IUPAC Name: (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CN(C)C(C)(C)OCC=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H37NO2/c1-24(2,26(4)5)28-15-13-18-7-11-23-22-9-6-17-16-19(27)8-10-20(17)21(22)12-14-25(18,23)3/h8,10,13,16,21-23,27H,6-7,9,11-12,14-15H2,1-5H3/t21-,22-,23+,25-/m1/s1
• InChIKey: VQFZJEXGQMYEKV-AGDMDRQQSA-N
• XLogP: 5.49
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 54405250) is (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CN(C)C(C)(C)OCC=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is VQFZJEXGQMYEKV-AGDMDRQQSA-N. The full InChI is InChI=1S/C25H37NO2/c1-24(2,26(4)5)28-15-13-18-7-11-23-22-9-6-17-16-19(27)8-10-20(17)21(22)12-14-25(18,23)3/h8,10,13,16,21-23,27H,6-7,9,11-12,14-15H2,1-5H3/t21-,22-,23+,25-/m1/s1.

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

(8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-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 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54405250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).