6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202801
• Molecular Formular: C30H30BrNO5
• Molecular Mass: 564.4669
• Monoisotopic Mass: 563.13073507
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H30BrNO5/c1-18-22(9-10-28(33)32-13-12-30(35)11-3-2-4-20(30)16-32)29(34)37-27-15-26-24(14-23(18)27)25(17-36-26)19-5-7-21(31)8-6-19/h5-8,14-15,17,20,35H,2-4,9-13,16H2,1H3/t20-,30-/m0/s1
• InChIKey: YEUWQSYYDWFVSP-WRGVRERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258711
• PubChem CID: 16400366

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.844032
• LogD (pH = 7.4): 4.844036
• Log P: 4.844036
• Molar Refractivity: 144.3725 cm^3
• Polarizability: 58.000988 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds