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

• ChemBase ID: 185528
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c12c(cc(=O)c(cc2)NCc2c(OC)cccc2)[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)NCc1ccccc1OC
• InChI: InChI=1S/C29H32N2O6/c1-17(32)31-22-12-10-18-14-26(35-3)28(36-4)29(37-5)27(18)20-11-13-23(24(33)15-21(20)22)30-16-19-8-6-7-9-25(19)34-2/h6-9,11,13-15,22H,10,12,16H2,1-5H3,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: WOXQHJBXQYVIJQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241438
• PubChem CID: 6575159

CALCULATED PROPERTIES

• Acid pKa: 14.971215
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7107635
• LogD (pH = 7.4): 2.711355
• Log P: 2.7113626
• Molar Refractivity: 144.1323 cm^3
• Polarizability: 54.243637 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds