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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 Zingiberensis saponin I91653-50-867 % similar Polyphyllin D76296-72-566 % similar Protodioscin55056-80-963 % similar Methylprotodioscin54522-52-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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