Betavulgaroside IV

CAS Registry Number®

168010-06-8

CAS Name

Betavulgaroside IV

Molecular Formula

C41H62O15

Molecular Mass

794.92

Cite this Page

Betavulgaroside IV.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=168010-06-8 (retrieved 2024-11-23) (CAS RN: 168010-06-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)/t21-,22-,23+,24-,26-,27+,28+,29-,30-,33-,34+,38-,39+,40+,41-/m0/s1

InChIKey

InChIKey=FHMLSFRFOXEUGU-YPXCEIQUSA-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@@H](O[C@H](OCC(O)=O)[C@@H](C(O)=O)O)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H]

Canonical SMILES

O=C(O)COC(OC1C(O)C(OC(C(=O)O)C1O)OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(O)C(=O)O

Other Names for this Substance

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

CAS INSIGHTSTM
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