Betavulgaroside II

CAS Registry Number®

168010-05-7

CAS Name

Betavulgaroside II

Molecular Formula

C41H60O15

Molecular Mass

792.91

Cite this Page

Betavulgaroside II.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=168010-05-7 (retrieved 2025-01-07) (CAS RN: 168010-05-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23+,24-,26+,27+,28-,29-,31+,34-,37-,38+,39+,40-,41-/m0/s1

InChIKey

InChIKey=JZICHZJWNUYONS-JQNARZGYSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)C4)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(C)[C@@H](O[C@H]6[C@H](O)[C@@]7([C@@]([C@@H](C(O)=O)O6)(O[C@](C(O)=O)(O)[C@@H](OCC(O)=O)O7)[H])[H])CC5)[H])[H]

Canonical SMILES

O=C(O)COC1OC2C(O)C(OC(C(=O)O)C2OC1(O)C(=O)O)OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(C(=O)O)CCC65C)C3(C)C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl 3,4-O-[2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-, [3(1S,2R)]-
  • (3β)-17-Carboxy-28-norolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranosiduronic acid
  • Betavulgaroside II

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