chempirical

Sylvestroside I

C33H48O19CAS 71431-22-6748.73 g/mol

Open in Covalent MOL file
OOOOOHOOHOHHOOOOOHOOOHHOHOOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C33H48O19
Molar mass
748.73 g/mol
Exact mass
748.2790 Da
logP
-3.74Crippen estimate
Polar surface area
290.0 Ų
H-bond donors / acceptors
9 / 19
Rotatable bonds
12
Stereocentres
R, S, S, S, S, S, R, S, S, R, S, R, S, S, R, S, S, Rin 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
71431-22-6
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CO[C@H]([C@@H]([C@@H]4CCO)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChIKey
VSNATUGVSVGFFN-RXSNYNEVSA-N
InChI
InChI=1S/C33H48O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,10-15,18-27,30-42H,1,5-9H2,2-3H3/t12-,13+,14-,15+,18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,30-,31-,32-,33-/m0/s1

Weigh it out

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

Work with Sylvestroside I

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

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

Elsewhere

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