chempirical

Isoastragaloside ii

C43H70O15CAS 86764-11-6827.02 g/mol

Open in Covalent MOL file
OOOHOOOOOHOHOHOHOHOOHOH
AcetalAlcoholEsterEther

Properties

Molecular formula
C43H70O15
Molar mass
827.02 g/mol
Exact mass
826.4715 Da
logP
1.29Crippen estimate
Polar surface area
234.3 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
8
Stereocentres
S, R, S, R, S, R, S, R, R, S, S, S, S, R, R, R, S, S, R, 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
86764-11-6
SMILES
CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O
InChIKey
SMZYCXAYGPGYRS-NGTUZWGPSA-N
InChI
InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1

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

Work with Isoastragaloside ii

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

Astragaloside I84680-75-193 % similar Isoastragaloside I84676-88-088 % similar Astragaloside A83207-58-383 % similar Astragaloside IV84687-43-483 % similar Astragaloside III84687-42-374 % similar Isoastragaloside iv136033-55-165 % similar Cycloastragenol78574-94-449 % similar Cyclogalegenin84605-18-549 % similar

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

Same formula

Astragaloside II84676-89-1

Elsewhere

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