N-[(10S)-14-{[(2,3-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: 201457
• Molecular Formular: C28H28Cl2N2O5
• Molecular Mass: 543.43832
• Monoisotopic Mass: 542.13752737
• SMILES: c12c(cc(=O)c(cc2)NCc2c(c(Cl)ccc2)Cl)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1cccc(c1Cl)Cl)NC(=O)C
• InChI: InChI=1S/C28H28Cl2N2O5/c1-15(33)32-21-10-8-16-12-24(35-2)27(36-3)28(37-4)25(16)18-9-11-22(23(34)13-19(18)21)31-14-17-6-5-7-20(29)26(17)30/h5-7,9,11-13,21H,8,10,14H2,1-4H3,(H,31,34)(H,32,33)/t21-/m0/s1
• InChIKey: XRFZYUABPPIQRV-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[(2,3-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-{[(2,3-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: 164257367
• PubChem CID: 6569801

CALCULATED PROPERTIES

• Acid pKa: 14.743512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0768332
• LogD (pH = 7.4): 4.0771194
• Log P: 4.077123
• Molar Refractivity: 147.2787 cm^3
• Polarizability: 55.524883 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