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Substance Name: Marsdekoiside A
RN: 139953-36-9
InChIKey: PHHVCGYLKLDQTE-FOCLMDBBSA-N

Molecular Weight

  • 963.16
 
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Names and Synonyms

Name of Substance

  • Marsdekoiside A

Synonym

  • 12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside

Systematic Name

  • Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-

Registry Numbers

CAS Registry Number

  • 139953-36-9

System Generated Number

  • 0139953369

Structure Descriptors

InChI

1S/C51H78O17/c1-27-41(54)45(61-9)42(55)46(64-27)68-44-29(3)63-40(25-35(44)60-8)67-43-28(2)62-39(24-34(43)59-7)65-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(66-38(53)16-15-31-13-11-10-12-14-31)48(6)49(56,30(4)52)21-22-51(48,50)58/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+

InChIKey

PHHVCGYLKLDQTE-FOCLMDBBSA-N

Smiles

O1[C@@H](C)[C@@H]([C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3CC[C@@]4([C@@H]5C[C@@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC[C@@H]4C3)O)O)([C@@H](C)O)O)C)OC(=O)\C=C\c3ccccc3)C)C[C@@H]2OC)C[C@@H]1OC)O