Digitalin

CAS Registry Number®

752-61-4
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CAS Name

Digitalin

Molecular Formula

C36H56O14

Molecular Mass

712.82

Cite this Page

Digitalin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=752-61-4 (retrieved 2024-05-17) (CAS RN: 752-61-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    240-243 °C

Source(s)

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

Other Names and Identifiers

InChI

InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1

InChIKey

InChIKey=CKNOLMVLQUPVMU-YMMLYESFSA-N

SMILES

O[C@@]12[C@@](C)([C@H]([C@@H](O)C1)C=3COC(=O)C3)CC[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](C)O6)C5)[H])[H])[H]

Canonical SMILES

O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C

Other Names for this Substance

  • Card-20(22)-enolide, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)-
  • Digitalin
  • (3β,5β,16β)-3-[(6-Deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
  • Digitalin (glycoside)
  • Glucostrospeside

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