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

• ChemBase ID: 183175
• Molecular Formular: C30H34N2O6
• Molecular Mass: 518.60076
• Monoisotopic Mass: 518.24168682
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(cc2)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C30H34N2O6/c1-18(33)32-24-12-8-20-16-27(36-3)29(37-4)30(38-5)28(20)22-11-13-25(26(34)17-23(22)24)31-15-14-19-6-9-21(35-2)10-7-19/h6-7,9-11,13,16-17,24H,8,12,14-15H2,1-5H3,(H,31,34)(H,32,33)/t24-/m0/s1
• InChIKey: QBLKQTWGJQNKCE-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-{[2-(4-methoxyphenyl)ethyl]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-{[2-(4-methoxyphenyl)ethyl]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: 164239085
• PubChem CID: 6569969

CALCULATED PROPERTIES

• Acid pKa: 15.137849
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.987051
• LogD (pH = 7.4): 2.999858
• Log P: 3.0000236
• Molar Refractivity: 148.8873 cm^3
• Polarizability: 56.00907 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds