3-O-trans-p-Coumaroylalphitolic acid

CAS Registry Number®

67911-62-0
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CAS Name

3-O-trans-p-Coumaroylalphitolic acid

Molecular Formula

C39H54O6

Molecular Mass

618.84

Cite this Page

3-O-trans-p-Coumaroylalphitolic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=67911-62-0 (retrieved 2024-05-22) (CAS RN: 67911-62-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    279-280 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1

InChIKey

InChIKey=AQHKWALTXQHZKK-GLDUGTPFSA-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=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=C6

Other Names for this Substance

  • Lup-20(29)-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2α,3β)-
  • Lup-20(29)-en-28-oic acid, 2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [2α,3β(E)]-
  • Lup-20(29)-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2α,3β)-
  • 3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv.
  • (2α,3β)-2-Hydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]lup-20(29)-en-28-oic acid

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