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

• ChemBase ID: 215461
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c12c(cc(=O)c(cc2)Nc2ccc(cc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)Nc1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C28H30N2O5/c1-16-6-9-19(10-7-16)30-23-13-11-20-21(15-24(23)32)22(29-17(2)31)12-8-18-14-25(33-3)27(34-4)28(35-5)26(18)20/h6-7,9-11,13-15,22H,8,12H2,1-5H3,(H,29,31)(H,30,32)/t22-/m0/s1
• InChIKey: DYBYZMACEIGLNR-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-[(4-methylphenyl)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-methylphenyl)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: 164271371
• PubChem CID: 16406045

CALCULATED PROPERTIES

• Acid pKa: 15.192938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.296883
• LogD (pH = 7.4): 3.2968845
• Log P: 3.2968845
• Molar Refractivity: 139.6561 cm^3
• Polarizability: 51.64702 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds