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Substance Name: Benzoic acid, 4-methyl-, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
RN: 121104-87-8
InChIKey: DXFKQYFXMFFYQE-VQJWOFKYSA-N

Molecular Formula

  • C16-H21-N-O5

Molecular Weight

  • 307.3439
 
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Names and Synonyms

Synonyms

  • Castanospermine, 6-O-(4-methylbenzoyl)-
  • MDL 29,204
  • MDL 29204

Systematic Name

  • Benzoic acid, 4-methyl-, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester

Registry Numbers

CAS Registry Number

  • 121104-87-8

System Generated Number

  • 0121104878

Structure Descriptors

InChI

1S/C16H21NO5/c1-9-2-4-10(5-3-9)16(21)22-12-8-17-7-6-11(18)13(17)15(20)14(12)19/h2-5,11-15,18-20H,6-8H2,1H3/t11-,12-,13+,14+,15+/m0/s1

InChIKey

DXFKQYFXMFFYQE-VQJWOFKYSA-N

Smiles

Cc1ccc(cc1)C(=O)O[C@H]2CN3CC[C@@H]([C@@H]3[C@H]([C@@H]2O)O)O