(2α,3β,4α)-2,3,19-Trihydroxy-23-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]urs-12-en-28-oic acid

CAS Registry Number®

144604-14-8
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CAS Name

(2α,3β,4α)-2,3,19-Trihydroxy-23-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]urs-12-en-28-oic acid

Molecular Formula

C39H54O8

Molecular Mass

650.84

Cite this Page

(2α,3β,4α)-2,3,19-Trihydroxy-23-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]urs-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=144604-14-8 (retrieved 2024-09-19) (CAS RN: 144604-14-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,27-,28-,29-,31-,32+,34+,35+,36-,37-,38-,39+/m1/s1

InChIKey

InChIKey=SWEBUECVVVXRRV-NUKDMGCPSA-N

SMILES

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

Canonical SMILES

O=C(OCC1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)O)CCC43C)C=CC6=CC=C(O)C=C6

Other Names for this Substance

  • Urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2α,3β,4α)-
  • Urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [2α,3β,4α(E)]-
  • (2α,3β,4α)-2,3,19-Trihydroxy-23-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]urs-12-en-28-oic acid