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Substance Name: Puberaconitine
RN: 69787-06-0
InChIKey: CBLCGZHNLSSEEU-PKCJHRHRSA-N

Molecular Formula

  • C36-H50-N2-O11

Molecular Weight

  • 686.794
 
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Names and Synonyms

Results Name

  • Puberaconitine

Synonym

  • Puberaconitine

Systematic Name

  • Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-

Registry Numbers

CAS Registry Number

  • 69787-06-0

System Generated Number

  • 0069787060

Structure Descriptors

InChI

1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41)/t20?,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35?,36?/m1/s1

InChIKey

CBLCGZHNLSSEEU-PKCJHRHRSA-N

Smiles

C1[C@@]2([C@@H]3[C@@H]([C@@]45[C@@H]6[C@@]2(O)[C@H](OC)[C@@H]5[C@](COC(=O)c2ccccc2NC(CCC(O)=O)=O)(C[N@@]6CC)CC[C@@H]4OC)C[C@@H]([C@H]1OC)[C@@H]3OC)O