6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203150
• Molecular Formular: C31H32BrNO5
• Molecular Mass: 578.49348
• Monoisotopic Mass: 577.14638513
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(C)c(CCC(=O)N3CC[C@@]4([C@H](C3)CCCC4)O)c(=O)oc1c2C
• InChI: InChI=1S/C31H32BrNO5/c1-18-23(10-11-27(34)33-14-13-31(36)12-4-3-5-21(31)16-33)30(35)38-29-19(2)28-25(15-24(18)29)26(17-37-28)20-6-8-22(32)9-7-20/h6-9,15,17,21,36H,3-5,10-14,16H2,1-2H3/t21-,31-/m0/s1
• InChIKey: JQKUGDUYKCDYEM-BGOLNKOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5,9-dimethyl-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)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259060
• PubChem CID: 16400563

CALCULATED PROPERTIES

• Molar Refractivity: 149.4137 cm^3
• Polarizability: 59.76312 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.357453
• LogD (pH = 7.4): 5.3574576
• Log P: 5.3574576

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds