chempirical

Gracillin

C45H72O17CAS 19083-00-2885.05 g/mol

Open in Covalent MOL file
OOOOHOOHOOOHOHHOHOOOOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C45H72O17
Molar mass
885.05 g/mol
Exact mass
884.4770 Da
Melting point
290–293 °C
logP
0.21Crippen estimate
Polar surface area
255.9 Ų
H-bond donors / acceptors
9 / 17
Rotatable bonds
8
Stereocentres
R, R, S, S, S, S, R, R, R, S, S, R, S, S, R, R, S, S, R, R, R, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
19083-00-2
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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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
YQEMAEKYNNOCBY-IEMDQPGHSA-N
InChI
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,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+,45-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-
  • (3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranoside
  • Diosgenin 3-O-β-gracillimatrioside
  • Gracilline
  • Lilioglycoside G
  • Diosgenin 3-O-(α-L-rhamnopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)])-β-D-glucopyranoside
  • NSC 698787
  • 25(R)-Diosgenin 3-O-β-D-glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside
  • Dulcamarin C

Work with Gracillin

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

Prosapogenin A19057-67-194 % similar Polyphyllin D76296-72-593 % similar (+)-Dioscin19057-60-491 % similar Ophiopogonin D'65604-80-090 % similar Trillin14144-06-087 % similar Methylprotodioscin54522-52-081 % similar Solasonine19121-58-579 % similar (3β,22β,25S)-Spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-galactopyranoside20318-30-379 % similar

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

Elsewhere

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