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Substance Name: Iwaconitine
RN: 86408-15-3
InChIKey: RYCIRRXOFHVZHA-OTKWNMINSA-N

Molecular Formula

  • C41-H53-N-O11

Molecular Weight

  • 735.866
 
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Names and Synonyms

Results Name

  • Iwaconitine

Synonym

  • Iwaconitin

Systematic Name

  • Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8,14-bis(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-

Registry Numbers

CAS Registry Number

  • 86408-15-3

System Generated Number

  • 0086408153

Structure Descriptors

InChI

1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28+,29+,30-,31?,32+,33-,34?,35-,38+,39+,40?,41?/m1/s1

InChIKey

RYCIRRXOFHVZHA-OTKWNMINSA-N

Smiles

O(C)c1ccc(cc1)C(O[C@@]12[C@@H]3[C@@H]4[C@@]5([C@H](CC[C@@]([C@@H]5[C@H]3OC)(C[N@@]4CC)COC)OC)[C@@H]3C[C@]([C@H](OC)C2)([C@@H](OC(c2ccc(cc2)OC)=O)[C@H]13)O)=O