Thevetin A

CAS Registry Number®

37933-66-7
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CAS Name

Thevetin A

Molecular Formula

C42H64O19

Molecular Mass

872.95

Cite this Page

Thevetin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=37933-66-7 (retrieved 2024-06-26) (CAS RN: 37933-66-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    208-210 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1

InChIKey

InChIKey=WPNLWBRKPZXVGD-QMFRUYISSA-N

SMILES

C(=O)[C@@]12[C@@]3([C@]([C@]4(O)[C@](C)(CC3)[C@H](CC4)C=5COC(=O)C5)(CC[C@@]1(C[C@@H](O[C@H]6[C@@H](O)[C@H](OC)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C)O6)CC2)[H])[H])[H]

Canonical SMILES

O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O

Other Names for this Substance

  • Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→6)-O-β-D-glucopyranosyl-(1→4)-6-deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-19-oxo-, (3β,5β)-
  • Thevetin A
  • (3β,5β)-3-[(O-β-D-Glucopyranosyl-(1→6)-O-β-D-glucopyranosyl-(1→4)-6-deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide

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