chempirical

Polyphyllin D

C44H70O16CAS 76296-72-5855.03 g/mol

Open in Covalent MOL file
OOOOHOOOHOHOOHOOOHOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C44H70O16
Molar mass
855.03 g/mol
Exact mass
854.4664 Da
logP
0.85Crippen estimate
Polar surface area
235.7 Ų
H-bond donors / acceptors
8 / 16
Rotatable bonds
8
Stereocentres
R, R, S, S, S, S, R, R, R, S, S, R, R, R, S, S, R, R, R, R, R, S, S, R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
76296-72-5
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]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
AWKXNOOUWFJCMU-WMRBLUSKSA-N
InChI
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-
  • (3β,25R)-Spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-β-D-glucopyranoside
  • Polyphyllin II

Work with Polyphyllin D

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

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

Same formula

Ophiopogonin D'65604-80-0 Liriope muscari baily saponins C87480-46-4 Ophiopogonin D945619-74-9

Elsewhere

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