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Substance Name: Delavaine A
RN: 109291-57-8
InChIKey: JCUPDVBWNHFOAD-LVBPXUMQSA-N

Molecular Formula

  • C38-H54-N2-O11

Molecular Weight

  • 714.8476
 
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Names and Synonyms

Results Name

  • Delavaine A

Synonym

  • Delavaine A

Systematic Name

  • Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-((4-methoxy-2-methyl-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-, (1alpha,6beta,14alpha,16beta)-

Registry Numbers

CAS Registry Number

  • 109291-57-8

System Generated Number

  • 0109291578

Structure Descriptors

InChI

1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1

InChIKey

JCUPDVBWNHFOAD-LVBPXUMQSA-N

Smiles

CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)OC)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](O)([C@H]6[C@H]7OC)[C@@](O)([C@@H](OC)[C@H]24)C15)OC