chempirical

Polyphyllin vi

C39H62O13CAS 55916-51-3738.91 g/mol

Open in Covalent MOL file
OOOOHOOHOHOOOHOHOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C39H62O13
Molar mass
738.91 g/mol
Exact mass
738.4190 Da
logP
1.50Crippen estimate
Polar surface area
197.0 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
5
Stereocentres
R, R, S, S, R, S, R, R, S, S, R, S, S, R, R, R, R, S, S, S, Sin SMILES atom order

Identifiers

CAS number
55916-51-3
SMILES
C[C@@H]1CC[C@@]2(OC1)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]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@@]1(O)[C@@H]2C
InChIKey
WHWWQGPCTUQCMN-JDDKMXSSSA-N
InChI
InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1

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Names and synonyms

9 names
  • β-D-Glucopyranoside, (3β,25R)-17-hydroxyspirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-
  • (3β,25R)-17-Hydroxyspirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
  • Pennogenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside
  • Polygonatoside B3
  • Paris VI
  • Saponin tb
  • 17-Hydroxyparis V
  • Paris saponin VI
  • Pennogenin-3-O-α-L-rhamnopyranosyl(1→2)-β-D-glucoside

Work with Polyphyllin vi

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

Paris vii68124-04-993 % similar Prosapogenin A19057-67-171 % similar Gracillin19083-00-267 % similar (+)-Dioscin19057-60-467 % similar Polyphyllin D76296-72-566 % similar Protodioscin55056-80-963 % similar Methylprotodioscin54522-52-062 % similar Ophiopogonin D'65604-80-061 % similar

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

Elsewhere

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