Betavulgaroside III

CAS Registry Number®

168111-48-6

CAS Name

Betavulgaroside III

Molecular Formula

C47H72O20

Molecular Mass

957.06

Cite this Page

Betavulgaroside III.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=168111-48-6 (retrieved 2024-11-24) (CAS RN: 168111-48-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,48,51-56H,9-20H2,1-7H3,(H,49,50)(H,57,58)(H,59,60)/t22-,23+,24-,25+,26-,28+,29-,30+,31-,32+,33+,34-,35-,38-,39-,40+,44-,45+,46+,47-/m0/s1

InChIKey

InChIKey=GNCYMXULNXKROG-SSBHQBQJSA-N

SMILES

C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[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)O7)CC6)[H])[H])(CC(C)(C)CC3)[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)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(=O)O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-
  • (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-β-D-glucopyranosiduronic acid
  • Betavulgaroside III

CAS INSIGHTSTM
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