Colocynthin

CAS Registry Number®

1398-78-3
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CAS Name

Colocynthin

Molecular Formula

C38H54O13

Molecular Mass

718.83

Cite this Page

Colocynthin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1398-78-3 (retrieved 2024-05-16) (CAS RN: 1398-78-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    158-160 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

InChIKey

InChIKey=QKEJRKXVLGOJMB-YYBMGDPWSA-N

SMILES

C[C@]12[C@]3([C@](C)([C@]4(C(=CC3)C(C)(C)C(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)[H])C(=O)C[C@]1(C)[C@@]([C@@](C(/C=C/C(OC(C)=O)(C)C)=O)(C)O)([C@H](O)C2)[H])[H]

Canonical SMILES

O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C

Other Names for this Substance

  • 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2-(β-D-glucopyranosyloxy)-16,20-dihydroxy-9-methyl-, (9β,10α,16α,23E)-
  • Colocynthin
  • (9β,10α,16α,23E)-25-(Acetyloxy)-2-(β-D-glucopyranosyloxy)-16,20-dihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione
  • Coloside A
  • Elaterinide

View All

Deleted or Replaced CAS Registry Numbers

16110-08-0, 16392-80-6, 57172-55-1

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