(1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 208062
• Molecular Formular: C26H33FN2O
• Molecular Mass: 408.5514232
• Monoisotopic Mass: 408.25769191
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=N/N=C/c1ccc(F)cc1)C)C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=N/N=C/c2ccc(cc2)F)C)C1)C
• 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/h3-7,16,20-23,30H,8-15H2,1-2H3/b28-16+,29-24?/t20-,21-,22-,23-,25-,26-/m0/s1
• InChIKey: AMLPMOKTYSXKFI-JAEDBGRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

Database IDs

• PubChem SID: 164263972
• PubChem CID: 71753196

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.258917
• LogD (pH = 7.4): 5.2589173
• Log P: 5.2589173
• Molar Refractivity: 120.0315 cm^3
• Polarizability: 45.713196 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds