chempirical

Methylprotodioscin

C52H86O22CAS 54522-52-01063.24 g/mol

Open in Covalent MOL file
OOOOHHOHOOHOOOHOOOOHOHOHOHOOOHHOHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C52H86O22
Molar mass
1063.24 g/mol
Exact mass
1062.5611 Da
Melting point
175–177 °C
logP
-1.33Crippen estimate
Polar surface area
335.1 Ų
H-bond donors / acceptors
12 / 22
Rotatable bonds
15
Stereocentres
R, R, R, R, S, S, 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
54522-52-0
SMILES
CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[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]2[C@@H]1C
InChIKey
HSSJYSJXBOCKQM-GVTGEURHSA-N
InChI
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,51+,52-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • β-D-Glucopyranoside, (3β,22α,25R)-26-(β-D-glucopyranosyloxy)-22-methoxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-
  • (3β,22α,25R)-26-(β-D-Glucopyranosyloxy)-22-methoxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • Smilax saponin B
  • 3β,26-Dihydroxy-22α-methoxyfurost-5-ene 3-O-β-chacotrioside 26-O-β-D-glucopyranoside
  • NSC 698790
  • 22-Methoxylprotodioscin
  • 22-O-Methylprotodioscin

Work with Methylprotodioscin

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

(+)-Dioscin19057-60-485 % similar Prosapogenin A19057-67-184 % similar Protodioscin55056-80-984 % similar Gracillin19083-00-281 % similar Polyphyllin D76296-72-581 % similar Ophiopogonin D'65604-80-079 % similar Trillin14144-06-076 % similar Solamargine20311-51-773 % similar

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

Elsewhere

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