(1'R,2R,2'R)-1'-acetyl-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: 203096
• Molecular Formular: C32H29NO6
• Molecular Mass: 523.57576
• Monoisotopic Mass: 523.19948765
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(c(c2)OC)OC)OC)C(=O)C)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C32H29NO6/c1-17-10-11-19-12-13-26-32(30(35)21-8-6-7-9-22(21)31(32)36)27(28(18(2)34)33(26)23(19)14-17)20-15-24(37-3)29(39-5)25(16-20)38-4/h6-16,26-28H,1-5H3/t26?,27-,28-/m0/s1
• InChIKey: MELGFTPIVWZZAB-UWDVWBIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-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'-acetyl-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: 164259006
• PubChem CID: 16400528

CALCULATED PROPERTIES

• Acid pKa: 18.432137
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.128338
• LogD (pH = 7.4): 5.128338
• Log P: 5.128338
• Molar Refractivity: 148.8297 cm^3
• Polarizability: 56.21307 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds