(7S,12aR)-2,10-dihydroxy-3,9-dimethoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium

• ChemBase ID: 305008
• Molecular Formular: C19H22NO4+
• Molecular Mass: 328.38228
• Monoisotopic Mass: 328.15488319
• SMILES: c1(c(cc2c(c1)CC[N+]1([C@@H]2Cc2c1cc(c(c2)O)OC)C)O)OC
• Canonical SMILES: COc1cc2CC[N+]3([C@@H](c2cc1O)Cc1c3cc(c(c1)O)OC)C
• InChI: InChI=1S/C19H21NO4/c1-20-5-4-11-8-18(23-2)17(22)9-13(11)15(20)6-12-7-16(21)19(24-3)10-14(12)20/h7-10,15H,4-6H2,1-3H3,(H-,21,22)/p+1/t15-,20-/m1/s1
• InChIKey: KMJDZTDWUQFSHS-FOIQADDNSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,12aR)-2,10-dihydroxy-3,9-dimethoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium
• IUPAC Traditional name: (7S,12aR)-2,10-dihydroxy-3,9-dimethoxy-7-methyl-5H,6H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium
• Synonyms: (1R,2S)-(-)-Mangochinine; Mangochinine

Database IDs

• CAS Number: 209115-67-3

CALCULATED PROPERTIES

• Acid pKa: 9.313005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0164092
• LogD (pH = 7.4): -0.6004183
• Log P: -1.0255059
• Molar Refractivity: 103.4695 cm^3
• Polarizability: 35.185696 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder