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Substance Name: Condurango glycoside A
RN: 11051-90-4
InChIKey: ZKWQLHAAXWFVPF-GAAJSAFMSA-N

Molecular Formula

  • C53-H78-O17

Molecular Weight

  • 987.1822
 
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Names and Synonyms

  • Condurango glycoside A

Registry Numbers

CAS Registry Number

  • 11051-90-4

System Generated Number

  • 0011051904

Structure Descriptors

InChI

1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1

InChIKey

ZKWQLHAAXWFVPF-GAAJSAFMSA-N

Smiles

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5(C(C4)CCC6C5[C@@H]([C@H]([C@]7([C@@]6(CC[C@@H]7C(=O)C)O)C)OC(=O)/C=C/c8ccccc8)OC(=O)C)C)C)C)O)OC)O