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Substance Name: 3,15-Diacetylbenzoylaconine
RN: 119347-27-2
InChIKey: HAPWUGIDIIBQHS-GOPUIIGTSA-N

Molecular Formula

  • C36-H49-N-O12

Molecular Weight

  • 687.7781
 
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Names and Synonyms

Name of Substance

  • 3,15-Diacetylbenzoylaconine

Synonyms

  • 3,15-Daba
  • Picraconitine 3,15-diacetate
  • Polyschistine D 15-acetate

Systematic Name

  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,15-diacetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-

Registry Numbers

CAS Registry Number

  • 119347-27-2

System Generated Number

  • 0119347272

Structure Descriptors

InChI

1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(41)29(49-32(40)20-12-10-9-11-13-20)24(21)36(42,31(30(34)46-7)48-19(3)39)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,41-42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25?,26+,27-,28?,29-,30+,31+,33+,34-,35?,36-/m1/s1

InChIKey

HAPWUGIDIIBQHS-GOPUIIGTSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@H]([C@@H]5OC(=O)C)OC)O)O)OC)OC)OC(=O)C)COC