chempirical

Tomatine

C50H83NO21CAS 17406-45-01034.20 g/mol

Open in Covalent MOL file
HNOOOHOOOHOOHOOOHHOHOOOOHOHOHHOOHHO
AcetalAlcoholEtherSecondary amine

Properties

Molecular formula
C50H83NO21
Molar mass
1034.20 g/mol
Exact mass
1033.5458 Da
Melting point
263–268 °C
logP
-2.70Crippen estimate
Polar surface area
337.9 Ų
H-bond donors / acceptors
13 / 22
Rotatable bonds
11
Stereocentres
S, S, S, S, R, S, S, R, R, R, S, R, R, S, S, R, S, R, R, S, R, S, S, R, R, R, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
17406-45-0
SMILES
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
REJLGAUYTKNVJM-SGXCCWNXSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 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)-
  • 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.
  • (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)-β-D-galactopyranoside
  • Lycopersicin
  • NSC 234440
  • NSC 9223

Work with Tomatine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Timosaponin B ii136656-07-068 % similar Timosaponin A iii41059-79-465 % similar Solasonine19121-58-560 % similar (3β,22β,25S)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside20318-30-360 % similar Digitonin11024-24-158 % similar Solamargine20311-51-757 % similar Tomatidine77-59-854 % similar Ophiopogonin D'65604-80-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook