chempirical

Protodioscin

C51H84O22CAS 55056-80-91049.21 g/mol

Open in Covalent MOL file
OHOOOHOOOOHOHOHOHOOOHHOHOOOOHHOHOOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C51H84O22
Molar mass
1049.21 g/mol
Exact mass
1048.5454 Da
logP
-1.98Crippen estimate
Polar surface area
346.1 Ų
H-bond donors / acceptors
13 / 22
Rotatable bonds
14
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, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
55056-80-9
SMILES
C[C@H](CC[C@@]1(O)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)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
LVTJOONKWUXEFR-UEZXSUPNSA-N
InChI
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,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+,51-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, (3β,22α,25R)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurost-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-hydroxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • 3β,22α,26-Trihydroxyfurost-5-ene 3-O-β-chacotrioside 26-O-β-D-glucopyranoside
  • 26-O-β-D-Glucopyranosyl-(25R)-furost-5-ene-3β,22α,26-triol 3-O-α-L-rhamnopyranosyl-(1-2)-[α-L-rhamnopyranosyl-(1-4)]-β-D-glucopyranoside

Work with Protodioscin

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

Methylprotodioscin54522-52-084 % similar Prosapogenin A19057-67-180 % similar (+)-Dioscin19057-60-479 % similar Gracillin19083-00-276 % similar Polyphyllin D76296-72-576 % similar Ophiopogonin D'65604-80-074 % similar Solamargine20311-51-774 % similar Solasonine19121-58-571 % similar

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

Elsewhere

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