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

• ChemBase ID: 214856
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: c12c(cc(=O)c(NC(=O)c3cc(OC)ccc3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C29H30N2O7/c1-16(32)30-22-11-9-17-14-25(36-3)27(37-4)28(38-5)26(17)20-10-12-23(24(33)15-21(20)22)31-29(34)18-7-6-8-19(13-18)35-2/h6-8,10,12-15,22H,9,11H2,1-5H3,(H,30,32)(H,31,33,34)/t22-/m0/s1
• InChIKey: LRRFFCMRRRZQSV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]-3-methoxybenzamide
• IUPAC Traditional name: N-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]-3-methoxybenzamide

Database IDs

• PubChem SID: 164270766
• PubChem CID: 16405525

CALCULATED PROPERTIES

• Acid pKa: 12.911582
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2273288
• LogD (pH = 7.4): 2.2273288
• Log P: 2.22733
• Molar Refractivity: 144.8594 cm^3
• Polarizability: 54.122875 Å^3
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds