N-[(10S)-14-[4-(4-fluorophenyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 208620
• Molecular Formular: C31H34FN3O5
• Molecular Mass: 547.6171632
• Monoisotopic Mass: 547.24824942
• SMILES: c12c(cc(=O)c(cc2)N2CCN(c3ccc(cc3)F)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)c2ccc(cc2)F)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H34FN3O5/c1-19(36)33-25-11-5-20-17-28(38-2)30(39-3)31(40-4)29(20)23-10-12-26(27(37)18-24(23)25)35-15-13-34(14-16-35)22-8-6-21(32)7-9-22/h6-10,12,17-18,25H,5,11,13-16H2,1-4H3,(H,33,36)/t25-/m0/s1
• InChIKey: ZVXFDQPUMKRGLE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[4-(4-fluorophenyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-[4-(4-fluorophenyl)piperazin-1-yl]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164264530
• PubChem CID: 6573480

CALCULATED PROPERTIES

• Acid pKa: 15.165529
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.402497
• LogD (pH = 7.4): 3.4084735
• Log P: 3.4085503
• Molar Refractivity: 155.1162 cm^3
• Polarizability: 57.33818 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds