chempirical

Isoastragaloside I

C45H72O16CAS 84676-88-0869.06 g/mol

Open in Covalent MOL file
OOOHOOOOOOOHOHOHOHOHOOH
AcetalAlcoholEsterEther

Properties

Molecular formula
C45H72O16
Molar mass
869.06 g/mol
Exact mass
868.4820 Da
logP
1.87Crippen estimate
Polar surface area
240.4 Ų
H-bond donors / acceptors
7 / 16
Rotatable bonds
9
Stereocentres
R, S, R, S, 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
84676-88-0
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)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
InChIKey
HVPKALQHGQMJER-XOUPSZAESA-N
InChI
InChI=1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1

Weigh it out

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

Work with Isoastragaloside 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

Similar compounds

Astragaloside II84676-89-192 % similar Isoastragaloside ii86764-11-688 % similar Astragaloside A83207-58-378 % similar Astragaloside IV84687-43-478 % similar Astragaloside III84687-42-373 % similar Isoastragaloside iv136033-55-161 % similar Cycloastragenol78574-94-449 % similar Cyclogalegenin84605-18-549 % similar

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

Same formula

(+)-Dioscin19057-60-4 Astragaloside I84680-75-1

Elsewhere

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