(1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 191473
• Molecular Formular: C32H30N2O7
• Molecular Mass: 554.5898
• Monoisotopic Mass: 554.20530131
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C)[C@@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C32H30N2O7/c1-17(35)28-27(29(36)19-15-24(39-3)30(41-5)25(16-19)40-4)32(21-8-6-7-9-22(21)33-31(32)37)26-13-10-18-14-20(38-2)11-12-23(18)34(26)28/h6-16,26-28H,1-5H3,(H,33,37)/t26-,27+,28+,32+/m0/s1
• InChIKey: MHZHCDFGVJPVLG-XVUPITKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(3,4,5-trimethoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164247383
• PubChem CID: 16397667

CALCULATED PROPERTIES

• Acid pKa: 9.066178
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.9591777
• LogD (pH = 7.4): 3.9501016
• Log P: 3.9592946
• Molar Refractivity: 154.609 cm^3
• Polarizability: 58.126736 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds