Benzoylpaeoniflorin

CAS Registry Number®

38642-49-8

CAS Name

Benzoylpaeoniflorin

Molecular Formula

C30H32O12

Molecular Mass

584.57

Cite this Page

Benzoylpaeoniflorin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=38642-49-8 (retrieved 2024-11-21) (CAS RN: 38642-49-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

InChIKey

InChIKey=LATYEZNGPQKAIK-HRCYFWENSA-N

SMILES

C(OC(=O)C1=CC=CC=C1)[C@@]23[C@@]4(O[C@@H]5O[C@H](COC(=O)C6=CC=CC=C6)[C@@H](O)[C@H](O)[C@H]5O)[C@@]7(C)O[C@@]2(O[C@@](O)([C@@]3(C4)[H])C7)[H]

Canonical SMILES

O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7

Other Names for this Substance

  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
  • β-D-Glucopyranoside, 5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]-
  • 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv.
  • Benzoylpaeoniflorin

CAS INSIGHTSTM
Targeted protein degrader structure, illustration