Obacunoic acid, 1-(acetyloxy)-4-O-β-D-glucopyranosyl-1,2-dihydro-

CAS Registry Number®

113301-65-8
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CAS Name

Obacunoic acid, 1-(acetyloxy)-4-O-β-D-glucopyranosyl-1,2-dihydro-

Molecular Formula

C34H46O15

Molecular Mass

694.72

Cite this Page

Obacunoic acid, 1-(acetyloxy)-4-O-β-D-glucopyranosyl-1,2-dihydro-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=113301-65-8 (retrieved 2024-09-19) (CAS RN: 113301-65-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18-,19+,21?,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1

InChIKey

InChIKey=CPBAAJVLXNRPFA-WZKMWRJFSA-N

SMILES

C[C@]12[C@]34[C@](O3)(C(=O)O[C@H]([C@]4(C)CC[C@@]1([C@]([C@H](CC(O)=O)OC(C)=O)(C)[C@H](C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)(C)C)CC2=O)[H])C=6C=COC6)[H]

Canonical SMILES

O=C(O)CC(OC(=O)C)C1(C)C(CC(=O)C2(C)C1CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C(OC6OC(CO)C(O)C(O)C6O)(C)C

Other Names for this Substance

  • Obacunoic acid, 1-(acetyloxy)-4-O-β-D-glucopyranosyl-1,2-dihydro-
  • Naphth[2,1-c]oxireno[d]pyran, obacunoic acid deriv.