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Substance Name: 2H-Pyran-5-carboxylic acid, 4-(((1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl)methyl)-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-
RN: 15401-60-2
InChIKey: QISXROCIXKXUPS-NNZOFUMNSA-N

Molecular Formula

  • C27-H35-N-O12

Molecular Weight

  • 565.5685
 
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Names and Synonyms

Synonyms

  • Ipecoside
  • NSC 603972

Systematic Name

  • 2H-Pyran-5-carboxylic acid, 4-(((1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl)methyl)-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-

Registry Numbers

CAS Registry Number

  • 15401-60-2

System Generated Number

  • 0015401602

Structure Descriptors

InChI

1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14?,16?,18-,21?,22?,23?,24?,26+,27?/m1/s1

InChIKey

QISXROCIXKXUPS-NNZOFUMNSA-N

Smiles

CC(=O)N1CCc2cc(c(cc2[C@H]1CC3C([C@@H](OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O