4-{methyl[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]amino}but-2-yn-1-yl 4-methoxybenzoate

• ChemBase ID: 193795
• Molecular Formular: C33H35NO8
• Molecular Mass: 573.6329
• Monoisotopic Mass: 573.23626709
• SMILES: c12c(cc(=O)c(cc2)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)N(CC#CCOC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)OCC#CCN([C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)C
• InChI: InChI=1S/C33H35NO8/c1-34(17-7-8-18-42-33(36)21-9-12-23(37-2)13-10-21)26-15-11-22-19-29(39-4)31(40-5)32(41-6)30(22)24-14-16-28(38-3)27(35)20-25(24)26/h9-10,12-14,16,19-20,26H,11,15,17-18H2,1-6H3/t26-/m0/s1
• InChIKey: WFDVTDMCODNHNA-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{methyl[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]amino}but-2-yn-1-yl 4-methoxybenzoate
• IUPAC Traditional name: 4-{methyl[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]amino}but-2-yn-1-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249705
• PubChem CID: 6353473

CALCULATED PROPERTIES

• Acid pKa: 18.673512
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.231367
• LogD (pH = 7.4): 3.9774482
• Log P: 4.580141
• Molar Refractivity: 163.142 cm^3
• Polarizability: 61.057667 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds