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Substance Name: Justicisaponin I
RN: 79162-16-6
InChIKey: FCPLRYADJZOOHV-DCOKIVPXSA-N

Molecular Weight

  • 795.016
 
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Names and Synonyms

Results Name

  • Justicisaponin I

Synonym

  • Justicisaponin I

Systematic Name

  • Olean-12-en-28-oic acid, 3-((4-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (3beta)-

Registry Numbers

CAS Registry Number

  • 79162-16-6

System Generated Number

  • 0079162166

Molecular Formula

  • COMPONENT

Structure Descriptors

InChI

1S/C46H66O11/c1-41(2)19-21-46(40(52)53)22-20-44(6)27(28(46)24-41)11-13-33-43(5)17-16-34(42(3,4)32(43)15-18-45(33,44)7)56-39-37(51)36(50)38(31(25-47)55-39)57-35(49)14-10-26-9-12-29(48)30(23-26)54-8/h9-12,14,23,28,31-34,36-39,47-48,50-51H,13,15-22,24-25H2,1-8H3,(H,52,53)/b14-10+/t28-,31-,32?,33-,34+,36-,37-,38-,39+,43+,44-,45-,46+/m1/s1

InChIKey

FCPLRYADJZOOHV-DCOKIVPXSA-N

Smiles

C1[C@@H](C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]5C4=CC[C@H]3[C@@]2(C1)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(\C=C\c2cc(c(cc2)O)OC)=O)[C@H](O1)CO