Betavulgaroside IX

CAS Registry Number®

184288-94-6
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CAS Name

Betavulgaroside IX

Molecular Formula

C52H82O23

Molecular Mass

1075.19

Cite this Page

Betavulgaroside IX.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=184288-94-6 (retrieved 2024-09-20) (CAS RN: 184288-94-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C52H82O23/c1-47(2)14-16-52(46(67)75-44-37(63)35(61)33(59)26(19-53)70-44)17-15-50(6)23(24(52)18-47)8-9-29-49(5)12-11-30(48(3,4)28(49)10-13-51(29,50)7)72-45-40(74-42-36(62)32(58)25(55)21-68-42)39(34(60)27(20-54)71-45)73-43(38(64)41(65)66)69-22-31(56)57/h8,24-30,32-40,42-45,53-55,58-64H,9-22H2,1-7H3,(H,56,57)(H,65,66)/t24-,25+,26+,27+,28-,29+,30-,32-,33+,34+,35-,36+,37+,38+,39-,40+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1

InChIKey

InChIKey=FJOZXPYLBATDPA-MJMNSNMVSA-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]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](O[C@H](OCC(O)=O)[C@@H](C(O)=O)O)[C@H](O)[C@@H](CO)O7)CC6)[H])[H])(CC(C)(C)CC3)[H]

Canonical SMILES

O=C(O)COC(OC1C(O)C(OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C1OC8OCC(O)C(O)C8O)CO)C(O)C(=O)O

Other Names for this Substance

  • Olean-12-en-28-oic acid, 3-[[3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-2-O-β-D-xylopyranosyl-β-D-glucopyranosyl]oxy]-, 28-β-D-glucopyranosyl ester, (3β)-
  • Betavulgaroside IX