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Substance Name: Ajacusine
RN: 66731-39-3
InChIKey: UTXPEZCSRQUREP-USXLYEPZSA-N

Molecular Formula

  • C43-H52-N2-O11

Molecular Weight

  • 772.8868
 
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Names and Synonyms

Results Name

  • Ajacusine

Synonym

  • Ajacusine

Systematic Name

  • Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, 14-benzoate, (1beta,14alpha,16beta)-

Registry Numbers

CAS Registry Number

  • 66731-39-3

System Generated Number

  • 0066731393

Structure Descriptors

InChI

1S/C43H52N2O11/c1-6-44-21-40(22-55-38(49)25-14-10-11-15-28(25)45-31(46)18-23(2)36(45)47)17-16-30(53-4)42-27-19-26-29(52-3)20-41(50,43(51,39(42)44)35(54-5)34(40)42)32(27)33(26)56-37(48)24-12-8-7-9-13-24/h7-15,23,26-27,29-30,32-35,39,50-51H,6,16-22H2,1-5H3/t23-,26+,27+,29?,30+,32+,33-,34+,35-,39?,40-,41+,42-,43+/m0/s1

InChIKey

UTXPEZCSRQUREP-USXLYEPZSA-N

Smiles

CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@@H](OC)[C@@]56[C@@H]7C[C@@H]8C(C[C@@](O)([C@H]7[C@H]8OC(=O)c9ccccc9)[C@@](O)([C@@H](OC)[C@H]25)C16)OC