N-[(10S)-14-{[(3,4-dimethoxyphenyl)methyl]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: 185297
• Molecular Formular: C30H34N2O7
• Molecular Mass: 534.60016
• Monoisotopic Mass: 534.23660144
• SMILES: c12c(cc(=O)c(cc2)NCc2cc(c(cc2)OC)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C30H34N2O7/c1-17(33)32-22-10-8-19-14-27(37-4)29(38-5)30(39-6)28(19)20-9-11-23(24(34)15-21(20)22)31-16-18-7-12-25(35-2)26(13-18)36-3/h7,9,11-15,22H,8,10,16H2,1-6H3,(H,31,34)(H,32,33)/t22-/m0/s1
• InChIKey: NCPXGVOURGGSPY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[(3,4-dimethoxyphenyl)methyl]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-{[(3,4-dimethoxyphenyl)methyl]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

Database IDs

• PubChem SID: 164241207
• PubChem CID: 6575098

CALCULATED PROPERTIES

• Acid pKa: 15.02985
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.5523465
• LogD (pH = 7.4): 2.5536742
• Log P: 2.5536911
• Molar Refractivity: 150.5955 cm^3
• Polarizability: 56.77246 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds