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Substance Name: Esculentoside N
RN: 141890-69-9
InChIKey: WVJDSQFWFCCTAH-BKWLPVKJSA-N

Note

  • From Phytolacca esculenta.

Molecular Weight

  • 1151.25
 
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Names and Synonyms

Name of Substance

  • Esculentoside N

Synonym

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

Systematic Name

  • Olean-12-ene-28,29-dioic-acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranosyl)oxy)-2,23-dihydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 141890-69-9

System Generated Number

  • 0141890699

Structure Descriptors

InChI

1S/C54H86O26/c1-49(47(70)72-6)11-13-54(48(71)80-45-39(69)36(66)33(63)27(18-56)75-45)14-12-52(4)22(23(54)15-49)7-8-30-50(2)16-24(59)42(51(3,21-58)29(50)9-10-53(30,52)5)79-46-41(78-43-37(67)31(61)25(60)20-73-43)40(34(64)28(19-57)76-46)77-44-38(68)35(65)32(62)26(17-55)74-44/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25-,26-,27-,28-,29?,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1

InChIKey

WVJDSQFWFCCTAH-BKWLPVKJSA-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]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O)[C@H](O1)CO)O