Isoastragaloside iv

C₄₁H₆₈O₁₄CAS 136033-55-1784.98 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₄₁H₆₈O₁₄
Molar mass: 784.98 g/mol
Exact mass: 784.4609 Da
logP: 0.72Crippen estimate
Polar surface area: 228.2 Å²
H-bond donors / acceptors: 9 / 14
Rotatable bonds: 7
Stereocentres: R, S, R, S, R, S, S, S, S, R, R, S, S, R, S, S, R, S, R, 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

136033-55-1

SMILES

C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

InChIKey

MSSYPWFHLFBMMP-BQAOMNQWSA-N

InChI

InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(54-39)36(3,4)55-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1

Weigh it out

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Work with Isoastragaloside iv

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 II84676-89-165 % similar Isoastragaloside ii86764-11-665 % similar Astragaloside I84680-75-163 % similar Isoastragaloside I84676-88-061 % similar Cycloastragenol78574-94-451 % similar Cyclogalegenin84605-18-551 % similar Gypenoside IX80321-63-744 % similar Ginsenoside rd283480-64-244 % similar

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

Same formula

Astragaloside A83207-58-3 Astragaloside III84687-42-3 Astragaloside IV84687-43-4

Elsewhere

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