(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-hydroxylup-20(29)-en-28-oic acid

CAS Registry Number®

182682-96-8

CAS Name

(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-hydroxylup-20(29)-en-28-oic acid

Molecular Formula

C39H54O7

Molecular Mass

634.84

Cite this Page

(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-hydroxylup-20(29)-en-28-oic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=182682-96-8 (retrieved 2024-11-22) (CAS RN: 182682-96-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+/t24-,25+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1

InChIKey

InChIKey=AWDJEUILTFQWKH-MSLHFBDSSA-N

SMILES

C(O)(=O)[C@]12[C@@]([C@@]3([C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](OC(/C=C/C6=CC(O)=C(O)C=C6)=O)[C@H](O)C5)[H])[H])[H])([C@H](C(C)=C)CC2)[H]

Canonical SMILES

O=C(OC1C(O)CC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C1(C)C)C=CC6=CC=C(O)C(O)=C6

Other Names for this Substance

  • Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-hydroxy-, (2α,3β)-
  • Lup-20(29)-en-28-oic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxy-, [2α,3β(E)]-
  • (2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-hydroxylup-20(29)-en-28-oic acid
  • 2α-Hydroxypyracrenic acid
  • 3β-O-Trans-p-caffeoyl alphitolic acid

CAS INSIGHTSTM
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