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 2-bromobenzoate

• ChemBase ID: 203026
• Molecular Formular: C32H32BrNO7
• Molecular Mass: 622.50298
• Monoisotopic Mass: 621.13621437
• SMILES: c12c(cc(=O)c(cc2)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)N(CC#CCOC(=O)c1c(Br)cccc1)C
• Canonical SMILES: COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)N(CC#CCOC(=O)c1ccccc1Br)C
• InChI: InChI=1S/C32H32BrNO7/c1-34(16-8-9-17-41-32(36)22-10-6-7-11-24(22)33)25-14-12-20-18-28(38-3)30(39-4)31(40-5)29(20)21-13-15-27(37-2)26(35)19-23(21)25/h6-7,10-11,13,15,18-19,25H,12,14,16-17H2,1-5H3/t25-/m0/s1
• InChIKey: AFEBHDYFUCBLCW-VWLOTQADSA-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 2-bromobenzoate
• 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 2-bromobenzoate

Database IDs

• PubChem SID: 164258936
• PubChem CID: 14653510

CALCULATED PROPERTIES

• Acid pKa: 18.673512
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1577911
• LogD (pH = 7.4): 4.903872
• Log P: 5.5065646
• Molar Refractivity: 164.3016 cm^3
• Polarizability: 61.28471 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds