Isoastragaloside iv

C41H68O14CAS 136033-55-1784.98 g/mol

Open in Covalent MOL file
OOOOHHOHOHOHOOHOOOHOHOH
AcetalAlcoholEther

Properties

Molecular formula
C41H68O14
Molar mass
784.98 g/mol
Exact mass
784.4609 Da
logP
0.72Crippen estimate
Polar surface area
228.2 Ų
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.

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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

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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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