Tomatine

CAS Registry Number®

17406-45-0
No image available.

CAS Name

Tomatine

Molecular Formula

C50H83NO21

Molecular Mass

1034.19

Cite this Page

Tomatine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=17406-45-0 (retrieved 2024-06-21) (CAS RN: 17406-45-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    263-268 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C50H83NO21/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/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,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=REJLGAUYTKNVJM-SGXCCWNXSA-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])[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(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Galactopyranoside, (3β,5α,22β,25S)-spirosolan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
  • Tomatine
  • α-Tomatine
  • Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-piperidine], β-D-galactopyranoside deriv.
  • Spirosolane, β-D-galactopyranoside deriv.

Deleted or Replaced CAS Registry Numbers

1389-21-5, 7090-83-7, 17406-24-5, 21283-97-6

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