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

• ChemBase ID: 212915
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c(cc(=O)c(cc2)Nc2cc3c(OCO3)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)Nc1ccc2c(c1)OCO2)NC(=O)C
• InChI: InChI=1S/C28H28N2O7/c1-15(31)29-20-8-5-16-11-25(33-2)27(34-3)28(35-4)26(16)18-7-9-21(22(32)13-19(18)20)30-17-6-10-23-24(12-17)37-14-36-23/h6-7,9-13,20H,5,8,14H2,1-4H3,(H,29,31)(H,30,32)/t20-/m0/s1
• InChIKey: ZPONUJIHVXCSRS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268825
• PubChem CID: 16404745

CALCULATED PROPERTIES

• Acid pKa: 14.894381
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.4066954
• LogD (pH = 7.4): 2.4066966
• Log P: 2.4066966
• Molar Refractivity: 140.3818 cm^3
• Polarizability: 52.37614 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds