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

• ChemBase ID: 214787
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12c(cc(=O)c(cc2)Nc2ccc(cc2)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C28H30N2O6/c1-16(31)29-22-12-6-17-14-25(34-3)27(35-4)28(36-5)26(17)20-11-13-23(24(32)15-21(20)22)30-18-7-9-19(33-2)10-8-18/h7-11,13-15,22H,6,12H2,1-5H3,(H,29,31)(H,30,32)/t22-/m0/s1
• InChIKey: CHXNHYVFPMTOSK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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: 164270697
• PubChem CID: 16405464

CALCULATED PROPERTIES

• Acid pKa: 15.0812235
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6257906
• LogD (pH = 7.4): 2.6257918
• Log P: 2.6257918
• Molar Refractivity: 141.0781 cm^3
• Polarizability: 52.40714 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds