(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxyurs-12-en-28-oic acid

CAS Registry Number®

144604-16-0

CAS Name

(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxyurs-12-en-28-oic acid

Molecular Formula

C39H54O8

Molecular Mass

650.84

Cite this Page

(2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxyurs-12-en-28-oic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=144604-16-0 (retrieved 2024-11-08) (CAS RN: 144604-16-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1

InChIKey

InChIKey=MFPIVTNHMCQSEM-NEXBUHEBSA-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])([C@](C)(O)[C@H](C)CC2)[H]

Canonical SMILES

O=C(OC1C(O)CC2(C)C(CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)O)CCC43C)C1(C)C)C=CC6=CC=C(O)C(O)=C6

Other Names for this Substance

  • Urs-12-en-28-oic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxy-, (2α,3β)-
  • Urs-12-en-28-oic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2,19-dihydroxy-, [2α,3β(E)]-
  • Urs-12-en-28-oic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2,19-dihydroxy-, (2α,3β)-
  • (2α,3β)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxyurs-12-en-28-oic acid
  • 3-O-trans-Caffeoyltormentic acid

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