(1'R,2R,2'R)-1'-benzoyl-8'-methyl-2'-(3,4,5-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 202507
• Molecular Formular: C37H31NO6
• Molecular Mass: 585.64514
• Monoisotopic Mass: 585.21513772
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(c(c2)OC)OC)OC)C(=O)c2ccccc2)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C37H31NO6/c1-21-14-15-22-16-17-30-37(35(40)25-12-8-9-13-26(25)36(37)41)31(24-19-28(42-2)34(44-4)29(20-24)43-3)32(38(30)27(22)18-21)33(39)23-10-6-5-7-11-23/h5-20,30-32H,1-4H3/t30?,31-,32+/m0/s1
• InChIKey: SOQYNSVNFCZZBP-XXWVNBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-benzoyl-8'-methyl-2'-(3,4,5-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-1'-benzoyl-8'-methyl-2'-(3,4,5-trimethoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164258417
• PubChem CID: 16400196

CALCULATED PROPERTIES

• Acid pKa: 14.300316
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.5529513
• LogD (pH = 7.4): 6.5529513
• Log P: 6.5529513
• Molar Refractivity: 169.0957 cm^3
• Polarizability: 63.942303 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds