(1'R,2S,2'R)-1'-(4-methoxybenzoyl)-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: 211635
• Molecular Formular: C37H31NO7
• Molecular Mass: 601.64454
• Monoisotopic Mass: 601.21005234
• SMILES: [C@]12(C3N([C@H]([C@@H]2c2cc(c(c(c2)OC)OC)OC)C(=O)c2ccc(cc2)OC)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cc(OC)c(c(c1)OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C37H31NO7/c1-42-24-16-13-22(14-17-24)33(39)32-31(23-19-28(43-2)34(45-4)29(20-23)44-3)37(35(40)25-10-6-7-11-26(25)36(37)41)30-18-15-21-9-5-8-12-27(21)38(30)32/h5-20,30-32H,1-4H3/t30?,31-,32+/m0/s1
• InChIKey: RXGWKRPJCPRRPG-XXWVNBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R)-1'-(4-methoxybenzoyl)-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,2S,2'R)-1'-(4-methoxybenzoyl)-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: 164267545
• PubChem CID: 16403984

CALCULATED PROPERTIES

• Acid pKa: 14.480695
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.881859
• LogD (pH = 7.4): 5.881859
• Log P: 5.881859
• Molar Refractivity: 170.5177 cm^3
• Polarizability: 64.696335 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds