17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H33FN2O — CID 4994008

About 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 4994008) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 4994008
• Molecular Formula: C26H33FN2O
• Molecular Weight: 408.56 g/mol
• Exact Mass: 408.26
• IUPAC Name: 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CCC(O)CC1=CCC1C2CCC2(C)C(NN=Cc3ccc(F)cc3)=CCC12
• InChI: InChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,10,16,20-23,29-30H,8-9,11-15H2,1-2H3
• InChIKey: VWFDSEJUNQRUEL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 4994008) is 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(NN=Cc3ccc(F)cc3)=CCC12.

What is the InChIKey of 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is VWFDSEJUNQRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,10,16,20-23,29-30H,8-9,11-15H2,1-2H3.

What are the key properties of 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 408.56 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 4994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).