chempirical

Solasonine

C45H73NO16CAS 19121-58-5884.07 g/mol

Open in Covalent MOL file
NHOOOHOOHOOOHOHHOHOOOOHOHOH
AcetalAlcoholAlkeneEtherSecondary amine

Properties

Molecular formula
C45H73NO16
Molar mass
884.07 g/mol
Exact mass
883.4929 Da
Melting point
284–285 °C (decomposes)
logP
-0.21Crippen estimate
Polar surface area
258.7 Ų
H-bond donors / acceptors
10 / 17
Rotatable bonds
8
Stereocentres
R, R, S, S, S, S, R, R, S, S, S, R, S, S, R, R, S, S, R, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
19121-58-5
SMILES
C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
QCTMYNGDIBTNSK-XEAAVONHSA-N
InChI
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • β-D-Galactopyranoside, (3β,22α,25R)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-
  • Spirosolane, β-D-galactopyranoside deriv.
  • (3β,22α,25R)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside
  • Solasonin
  • α-Solasonine
  • NSC 82149

Work with Solasonine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3β,22β,25S)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside20318-30-3Diastereomer

Similar compounds

Solamargine20311-51-791 % similar Khasianine32449-98-290 % similar Gracillin19083-00-279 % similar Prosapogenin A19057-67-174 % similar Polyphyllin D76296-72-574 % similar Zingiberensis saponin I91653-50-873 % similar Ophiopogonin D'65604-80-072 % similar Liriope muscari baily saponins C87480-46-472 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia