4-chloro-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]-N-(4-methylphenyl)benzamide

• ChemBase ID: 214937
• Molecular Formular: C35H33ClN2O6
• Molecular Mass: 613.09932
• Monoisotopic Mass: 612.20271447
• SMILES: c12c(cc(=O)c(N(C(=O)c3ccc(cc3)Cl)c3ccc(cc3)C)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N(C(=O)c2ccc(cc2)Cl)c2ccc(cc2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C35H33ClN2O6/c1-20-6-13-25(14-7-20)38(35(41)22-8-11-24(36)12-9-22)29-17-15-26-27(19-30(29)40)28(37-21(2)39)16-10-23-18-31(42-3)33(43-4)34(44-5)32(23)26/h6-9,11-15,17-19,28H,10,16H2,1-5H3,(H,37,39)/t28-/m0/s1
• InChIKey: QJQILRMXJFZYTH-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-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]-N-(4-methylphenyl)benzamide
• IUPAC Traditional name: 4-chloro-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]-N-(4-methylphenyl)benzamide

Database IDs

• PubChem SID: 164270847
• PubChem CID: 16405597

CALCULATED PROPERTIES

• Acid pKa: 14.910079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.3841004
• LogD (pH = 7.4): 5.384102
• Log P: 5.384102
• Molar Refractivity: 172.9165 cm^3
• Polarizability: 64.990875 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds