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]furan-2-carboxamide

• ChemBase ID: 215045
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c12c(cc(=O)c(NC(=O)c3occc3)cc2)[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)NC(=O)c1ccco1)NC(=O)C
• InChI: InChI=1S/C26H26N2O7/c1-14(29)27-18-9-7-15-12-22(32-2)24(33-3)25(34-4)23(15)16-8-10-19(20(30)13-17(16)18)28-26(31)21-6-5-11-35-21/h5-6,8,10-13,18H,7,9H2,1-4H3,(H,27,29)(H,28,30,31)/t18-/m0/s1
• InChIKey: DHBXELRHJZGGKP-SFHVURJKSA-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]furan-2-carboxamide
• 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]furan-2-carboxamide

Database IDs

• PubChem SID: 164270955
• PubChem CID: 16405692

CALCULATED PROPERTIES

• Acid pKa: 11.518698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4452463
• LogD (pH = 7.4): 1.4452187
• Log P: 1.445248
• Molar Refractivity: 130.7871 cm^3
• Polarizability: 48.512146 Å^3
• Polar Surface Area: 116.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds