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

• ChemBase ID: 209796
• Molecular Formular: C31H36N2O5
• Molecular Mass: 516.62794
• Monoisotopic Mass: 516.26242226
• SMILES: c12c(cc(=O)c(cc2)NC(CCc2ccccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(CCc2ccccc2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H36N2O5/c1-19(11-12-21-9-7-6-8-10-21)32-26-16-14-23-24(18-27(26)35)25(33-20(2)34)15-13-22-17-28(36-3)30(37-4)31(38-5)29(22)23/h6-10,14,16-19,25H,11-13,15H2,1-5H3,(H,32,35)(H,33,34)/t19?,25-/m0/s1
• InChIKey: AHFCMTNAEZWEBO-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265706
• PubChem CID: 16402960

CALCULATED PROPERTIES

• Acid pKa: 15.236036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0000534
• LogD (pH = 7.4): 4.018597
• Log P: 4.018839
• Molar Refractivity: 151.4439 cm^3
• Polarizability: 57.17188 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds