Cimigenol 3-O-beta-D-xylopyranoside

C₃₅H₅₆O₉CAS 27994-11-2620.82 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₃₅H₅₆O₉
Molar mass: 620.82 g/mol
Exact mass: 620.3924 Da
logP: 3.12Crippen estimate
Polar surface area: 138.1 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 3
Stereocentres: R, R, S, S, R, R, S, R, S, R, R, 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

27994-11-2

SMILES

C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O

InChIKey

BTPYUWOBZFGKAI-XYGBCAHESA-N

InChI

InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

Weigh it out

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

Names and synonyms

1 names

Cimigenol xyloside

Work with Cimigenol 3-O-beta-D-xylopyranoside

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 A83207-58-347 % similar Astragaloside IV84687-43-447 % similar Astragaloside III84687-42-343 % similar Isoastragaloside iv136033-55-142 % similar Astragaloside II84676-89-140 % similar Isoastragaloside ii86764-11-640 % similar Astragaloside I84680-75-138 % similar Isoastragaloside I84676-88-037 % similar

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

Elsewhere

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