N-[(10S)-14-{[(2,4-dichlorophenyl)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: 199589
• Molecular Formular: C28H28Cl2N2O5
• Molecular Mass: 543.43832
• Monoisotopic Mass: 542.13752737
• SMILES: c12c(cc(=O)c(cc2)NCc2c(cc(cc2)Cl)Cl)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCc2ccc(cc2Cl)Cl)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H28Cl2N2O5/c1-15(33)32-22-9-6-16-11-25(35-2)27(36-3)28(37-4)26(16)19-8-10-23(24(34)13-20(19)22)31-14-17-5-7-18(29)12-21(17)30/h5,7-8,10-13,22H,6,9,14H2,1-4H3,(H,31,34)(H,32,33)/t22-/m0/s1
• InChIKey: ILVJUPBXISLCDH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[(2,4-dichlorophenyl)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-{[(2,4-dichlorophenyl)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: 164255499
• PubChem CID: 6576284

CALCULATED PROPERTIES

• Acid pKa: 14.750053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0768185
• LogD (pH = 7.4): 4.0771194
• Log P: 4.077123
• Molar Refractivity: 147.2787 cm^3
• Polarizability: 55.496727 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds