chempirical

Solamargine

C45H73NO15CAS 20311-51-7868.07 g/mol

Open in Covalent MOL file
NHOOOHOOOHOOHOHOHOOOHOHOH
AcetalAlcoholAlkeneEtherSecondary amine

Properties

Molecular formula
C45H73NO15
Molar mass
868.07 g/mol
Exact mass
867.4980 Da
Melting point
301 °C
logP
0.81Crippen estimate
Polar surface area
238.5 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
7
Stereocentres
R, R, S, S, S, S, R, R, S, S, S, R, R, R, S, R, S, S, R, R, R, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
20311-51-7
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]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[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
MBWUSSKCCUMJHO-ZGXDEBHDSA-N
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,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-Glucopyranoside, (3β,22α,25R)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-
  • (3β,22α,25R)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • δ-Solanigrine
  • Solamargin
  • α-Solamargine
  • NSC 407810

Work with Solamargine

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

Solasonine19121-58-591 % 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-galactopyranoside20318-30-391 % similar (+)-Dioscin19057-60-479 % similar Prosapogenin A19057-67-174 % similar Protodioscin55056-80-974 % similar Methylprotodioscin54522-52-073 % similar Gracillin19083-00-272 % similar Polyphyllin D76296-72-572 % similar

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

Elsewhere

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