(8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C25H32N4O — CID 7122066

About (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 7122066) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 7122066
• Molecular Formula: C25H32N4O
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.26
• IUPAC Name: (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCn1ncc(/C=N\N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)c1C
• InChI: InChI=1S/C25H32N4O/c1-4-29-16(2)18(15-27-29)14-26-28-24-10-9-23-22-7-5-17-13-19(30)6-8-20(17)21(22)11-12-25(23,24)3/h6,8,13-15,21-23,30H,4-5,7,9-12H2,1-3H3/b26-14-,28-24-/t21-,22+,23-,25-/m0/s1
• InChIKey: HYWJWQQIDDGRNG-AUTDNQJFSA-N
• XLogP: 5.25
• TPSA: 62.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 7122066) is (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CCn1ncc(/C=N\N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)c1C.

What is the InChIKey of (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is HYWJWQQIDDGRNG-AUTDNQJFSA-N. The full InChI is InChI=1S/C25H32N4O/c1-4-29-16(2)18(15-27-29)14-26-28-24-10-9-23-22-7-5-17-13-19(30)6-8-20(17)21(22)11-12-25(23,24)3/h6,8,13-15,21-23,30H,4-5,7,9-12H2,1-3H3/b26-14-,28-24-/t21-,22+,23-,25-/m0/s1.

What are the key properties of (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 404.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 7122066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).