(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one

CAS Registry Number®

87686-79-1

CAS Name

(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one

Molecular Formula

C40H44O20

Molecular Mass

844.77

Cite this Page

(4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=87686-79-1 (retrieved 2024-11-23) (CAS RN: 87686-79-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1

InChIKey

InChIKey=SABFJVXXJPRXKP-CFWZQYDDSA-N

SMILES

O(C(=O)C1=CC=CC=C1)[C@@H]2[C@@H](OC(C)=O)[C@H](OC(=O)C3=C(O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3)[C@@H](COC(C)=O)O[C@H]2O[C@H]5[C@H](C=C)[C@]6(C(=CO5)C(=O)OCC6)[H]

Canonical SMILES

O=C1OCCC2C1=COC(OC3OC(COC(=O)C)C(OC(=O)C=4C=CC=C(OC5OC(CO)C(O)C(O)C5O)C4O)C(OC(=O)C)C3OC(=O)C=6C=CC=CC6)C2C=C

Other Names for this Substance

  • 1H,3H-Pyrano[3,4-c]pyran-1-one, 6-[[3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-
  • Benzoic acid, 3-(β-D-glucopyranosyloxy)-2-hydroxy-, ester with 6-[(3,6-di-O-acetyl-2-O-benzoyl-β-D-glucopyranosyl)oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one, [4aS-(4aα,5β,6α)]-
  • 1H,3H-Pyrano[3,4-c]pyran, benzoic acid deriv.
  • (4aS,5R,6S)-6-[[3,6-Di-O-acetyl-2-O-benzoyl-4-O-[3-(β-D-glucopyranosyloxy)-2-hydroxybenzoyl]-β-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
  • Scabraside

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