N-[(10S)-14-{[2-(4-hydroxyphenyl)ethyl]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: 210881
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(cc2)O)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccc(cc2)O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H32N2O6/c1-17(32)31-23-11-7-19-15-26(35-2)28(36-3)29(37-4)27(19)21-10-12-24(25(34)16-22(21)23)30-14-13-18-5-8-20(33)9-6-18/h5-6,8-10,12,15-16,23,33H,7,11,13-14H2,1-4H3,(H,30,34)(H,31,32)/t23-/m0/s1
• InChIKey: PMCCLKXWXREGHN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[2-(4-hydroxyphenyl)ethyl]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-{[2-(4-hydroxyphenyl)ethyl]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: 164266791
• PubChem CID: 6575003

CALCULATED PROPERTIES

• Acid pKa: 10.249932
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.841069
• LogD (pH = 7.4): 2.853353
• Log P: 2.8541296
• Molar Refractivity: 144.405 cm^3
• Polarizability: 54.098396 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds