Esculentoside A

CAS Registry Number®

65497-07-6
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CAS Name

Esculentoside A

Molecular Formula

C42H66O16

Molecular Mass

826.96

Cite this Page

Esculentoside A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=65497-07-6 (retrieved 2024-08-21) (CAS RN: 65497-07-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

InChIKey

InChIKey=ZMXKPCHQLHYTHY-OWRBLJEPSA-N

SMILES

C[C@]12C([C@]3([C@@](C(O)=O)(CC1)CC[C@@](C(OC)=O)(C)C3)[H])=CC[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)C[C@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CO6)[C@]5(CO)C)[H])[H]

Canonical SMILES

O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1

Other Names for this Substance

  • Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
  • Phytolaccoside E
  • Phytolaccasaponin E
  • Esculentoside A
  • Phytolaccagenin, 3-(4-O-β-D-glucopyranosyl-β-D-xylopyranoside)

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Deleted or Replaced CAS Registry Numbers

66702-31-6