chempirical

(+)-Dioscin

C45H72O16CAS 19057-60-4869.05 g/mol

Open in Covalent MOL file
OOOOHOOOHOOHOHOHOOOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C45H72O16
Molar mass
869.05 g/mol
Exact mass
868.4820 Da
Melting point
288 °C (decomposes)
logP
1.24Crippen estimate
Polar surface area
235.7 Ų
H-bond donors / acceptors
8 / 16
Rotatable bonds
7
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, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
19057-60-4
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](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]1[C@@H]2C
InChIKey
VNONINPVFQTJOC-ZGXDEBHDSA-N
InChI
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-
  • Dioscin
  • (3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • Dioscine
  • Diosgenin bis-α-L-rhamnopyranosyl-(1→2 and 1→4)-β-D-glucopyranoside
  • Collettiside III
  • Polyphyllin III
  • Diosgenin 3-O-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside
  • 3-O-β-D-α-L-Rhamnopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucopyranoside-diosgenin
  • Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside
  • Paris III
  • Parissaponin III

Work with (+)-Dioscin

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

Zingiberensis saponin I91653-50-894 % similar Prosapogenin A19057-67-194 % similar Gracillin19083-00-291 % similar Polyphyllin D76296-72-591 % similar Methylprotodioscin54522-52-085 % similar Trillin14144-06-085 % similar Ophiopogonin D'65604-80-084 % similar Liriope muscari baily saponins C87480-46-484 % similar

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

Same formula

Isoastragaloside I84676-88-0 Astragaloside I84680-75-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook