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

C25H32N4O — CID 129440106

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

(8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129440106) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 129440106
• Molecular Formula: C25H32N4O
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.26
• IUPAC Name: (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1nn(C)c(C)c1C=NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H32N4O/c1-15-22(16(2)29(4)28-15)14-26-27-24-10-9-23-21-7-5-17-13-18(30)6-8-19(17)20(21)11-12-25(23,24)3/h6,8,13-14,20-21,23,30H,5,7,9-12H2,1-4H3/t20-,21-,23-,25+/m1/s1
• InChIKey: QQBKZPLGKBYNRX-VLOWTAQSSA-N
• XLogP: 5.07
• TPSA: 62.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	5.07
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,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 129440106) is (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is Cc1nn(C)c(C)c1C=NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is QQBKZPLGKBYNRX-VLOWTAQSSA-N. The full InChI is InChI=1S/C25H32N4O/c1-15-22(16(2)29(4)28-15)14-26-27-24-10-9-23-21-7-5-17-13-18(30)6-8-19(17)20(21)11-12-25(23,24)3/h6,8,13-14,20-21,23,30H,5,7,9-12H2,1-4H3/t20-,21-,23-,25+/m1/s1.

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

(8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-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 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129440106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).