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

• ChemBase ID: 207955
• Molecular Formular: C31H35N3O5
• Molecular Mass: 529.6267
• Monoisotopic Mass: 529.25767124
• SMILES: c12c(cc(=O)c(cc2)N2CCN(CC2)c2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)c2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H35N3O5/c1-20(35)32-25-12-10-21-18-28(37-2)30(38-3)31(39-4)29(21)23-11-13-26(27(36)19-24(23)25)34-16-14-33(15-17-34)22-8-6-5-7-9-22/h5-9,11,13,18-19,25H,10,12,14-17H2,1-4H3,(H,32,35)/t25-/m0/s1
• InChIKey: BXWUJRVHAUCERP-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263865
• PubChem CID: 6572988

CALCULATED PROPERTIES

• Acid pKa: 15.165153
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2550766
• LogD (pH = 7.4): 3.265711
• Log P: 3.2658484
• Molar Refractivity: 154.8998 cm^3
• Polarizability: 57.66198 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