(8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C25H28N2O — CID 29057063

About (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 29057063) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 29057063
• Molecular Formula: C25H28N2O
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.22
• IUPAC Name: (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N/N=C\c1ccccc1
• InChI: InChI=1S/C25H28N2O/c1-25-14-13-21-20-10-8-19(28)15-18(20)7-9-22(21)23(25)11-12-24(25)27-26-16-17-5-3-2-4-6-17/h2-6,8,10,15-16,21-23,28H,7,9,11-14H2,1H3/b26-16-,27-24-/t21-,22-,23+,25+/m1/s1
• InChIKey: UVQJZCDBSITYNI-LFQLWITGSA-N
• XLogP: 5.72
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 29057063) is (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N/N=C\c1ccccc1.

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

The InChIKey is UVQJZCDBSITYNI-LFQLWITGSA-N. The full InChI is InChI=1S/C25H28N2O/c1-25-14-13-21-20-10-8-19(28)15-18(20)7-9-22(21)23(25)11-12-24(25)27-26-16-17-5-3-2-4-6-17/h2-6,8,10,15-16,21-23,28H,7,9,11-14H2,1H3/b26-16-,27-24-/t21-,22-,23+,25+/m1/s1.

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

(8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 372.51 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 29057063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).