(2S)-4-[2-[(2S)-2-Carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

CAS Registry Number®

30513-63-4

CAS Name

(2S)-4-[2-[(2S)-2-Carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

Molecular Formula

C30H36N2O18

Molecular Mass

712.61

Cite this Page

(2S)-4-[2-[(2S)-2-Carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=30513-63-4 (retrieved 2024-11-05) (CAS RN: 30513-63-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-40H,4-5,8-9H2,(H,41,42)(H,43,44)(H,45,46)

InChIKey

InChIKey=FSNFQLHTOIEQJP-UHFFFAOYSA-N

SMILES

C(=CC=1CC(C(O)=O)N=C(C(O)=O)C1)N2C=3C(CC2C(O)=O)=CC(OC4C(OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C(CO)O4)=C(O)C3

Canonical SMILES

O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C=C3CC2C(=O)O)=C1

Other Names for this Substance

  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
  • Bougainvillein-r-I
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
  • (2S)-4-[2-[(2S)-2-Carboxy-5-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Betanidin 5-O-β-sophoroside

View All

Deleted or Replaced CAS Registry Numbers

28146-89-6

CAS INSIGHTSTM
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