Dehydrotomatine

CAS Registry Number®

157604-98-3
No image available.

CAS Name

Dehydrotomatine

Molecular Formula

C50H81NO21

Molecular Mass

1032.17

Cite this Page

Dehydrotomatine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=157604-98-3 (retrieved 2024-08-06) (CAS RN: 157604-98-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

InChIKey

InChIKey=BYMOGFTUZUEFHY-SIUCFGLGSA-N

SMILES

C[C@@]12[C@@]3([C@](C[C@]1([C@]4([C@](CC2)([C@]5(C)C(=CC4)C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@H](O)[C@@H](CO)O7)[C@H](O)[C@H]6O)CC5)[H])[H])[H])(O[C@]%10([C@H]3C)CC[C@H](C)CN%10)[H])[H]

Canonical SMILES

OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CC6=CCC7C(CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C6(C)CC5)OC4CO)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Galactopyranoside, (3β,22β,25S)-spirosol-5-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
  • (3β,22β,25S)-Spirosol-5-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
  • Dehydrotomatine
  • 5,6-Didehydro-α-tomatine
  • α-Dehydrotomatin