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

C25H27FN2O — CID 11895813

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

(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11895813) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 11895813
• Molecular Formula: C25H27FN2O
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.21
• IUPAC Name: (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-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\c1cccc(F)c1
• InChI: InChI=1S/C25H27FN2O/c1-25-12-11-21-20-8-6-19(29)14-17(20)5-7-22(21)23(25)9-10-24(25)28-27-15-16-3-2-4-18(26)13-16/h2-4,6,8,13-15,21-23,29H,5,7,9-12H2,1H3/b27-15-,28-24-/t21-,22-,23-,25+/m0/s1
• InChIKey: UJLUQXYREFDZQR-UGKGSRTOSA-N
• XLogP: 5.86
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	5.86
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 (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 11895813) is (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-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\c1cccc(F)c1.

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

The InChIKey is UJLUQXYREFDZQR-UGKGSRTOSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-25-12-11-21-20-8-6-19(29)14-17(20)5-7-22(21)23(25)9-10-24(25)28-27-15-16-3-2-4-18(26)13-16/h2-4,6,8,13-15,21-23,29H,5,7,9-12H2,1H3/b27-15-,28-24-/t21-,22-,23-,25+/m0/s1.

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

(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 390.50 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11895813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).