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Substance Name: Esculentoside I
RN: 141890-70-2
InChIKey: RVFKKJWNOMAQID-FIDPECDTSA-N

Note

  • From Phytolacca esculenta.

Molecular Weight

  • 1019.13
 
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Names and Synonyms

Name of Substance

  • Esculentoside I

Synonym

  • 3-O-(Glucopyranosyl-(1-4)-glucopyranosyl)-28-O-glucopyranosylphytolaccagenin

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2,23-dihydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 141890-70-2

System Generated Number

  • 0141890702

Structure Descriptors

InChI

1S/C49H78O22/c1-44(42(63)65-6)11-13-49(43(64)71-41-35(61)32(58)30(56)25(18-51)67-41)14-12-47(4)21(22(49)15-44)7-8-28-45(2)16-23(54)38(46(3,20-53)27(45)9-10-48(28,47)5)70-40-36(62)33(59)37(26(19-52)68-40)69-39-34(60)31(57)29(55)24(17-50)66-39/h7,22-41,50-62H,8-20H2,1-6H3/t22-,23+,24-,25-,26-,27?,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,44-,45+,46+,47-,48-,49+/m1/s1

InChIKey

RVFKKJWNOMAQID-FIDPECDTSA-N

Smiles

C1[C@@H]([C@@H]([C@](CO)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO)CC[C@@](C)(C(=O)OC)C[C@H]5C4=CC[C@H]3[C@@]12C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O1)CO)O