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

• ChemBase ID: 180603
• Molecular Formular: C31H36N2O8
• Molecular Mass: 564.62614
• Monoisotopic Mass: 564.24716612
• SMILES: c12c(cc(=O)c(cc2)NCc2cc(c(c(c2)OC)OC)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C31H36N2O8/c1-17(34)33-22-10-8-19-14-27(38-4)30(40-6)31(41-7)28(19)20-9-11-23(24(35)15-21(20)22)32-16-18-12-25(36-2)29(39-5)26(13-18)37-3/h9,11-15,22H,8,10,16H2,1-7H3,(H,32,35)(H,33,34)/t22-/m0/s1
• InChIKey: ZNQPELKAXXCDQN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236513
• PubChem CID: 6567859

CALCULATED PROPERTIES

• Acid pKa: 14.968882
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.3950367
• LogD (pH = 7.4): 2.3960075
• Log P: 2.39602
• Molar Refractivity: 157.0587 cm^3
• Polarizability: 59.305855 Å^3
• Polar Surface Area: 113.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds