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Substance Name: Chloromaloside A
RN: 133024-11-0
InChIKey: IXUNZKARBRITGN-DRYZWBPLSA-N

Molecular Formula

  • C50-H80-O23

Molecular Weight

  • 1049.16
 
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Names and Synonyms

Name of Substance

  • Chloromaloside A

Synonym

  • Chloromaloside A

Systematic Name

  • Spirostan-12-one, 3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-, (3beta,5alpha,25S)-

Registry Numbers

CAS Registry Number

  • 133024-11-0

System Generated Number

  • 0133024110

Structure Descriptors

InChI

1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20-,21-,22?,23+,24-,25-,26+,27-,28+,29+,30+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44?,45+,46-,47-,48-,49+,50+/m0/s1

InChIKey

IXUNZKARBRITGN-DRYZWBPLSA-N

Smiles

O1[C@@H]2[C@H]([C@@H]([C@]31CC[C@@H](CO3)C)C)[C@@]1([C@@H]([C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC1=O)C)O[C@H]1[C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)C2)C