chempirical

Astragaloside III

C41H68O14CAS 84687-42-3784.98 g/mol

Open in Covalent MOL file
HOHOOHOOOHOHOOOHOHOHOHO
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
S, R, R, S, S, S, S, R, S, S, R, S, R, S, R, S, S, R, 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
84687-42-3
SMILES
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIKey
FVFSMBDVZVUETN-BQAOMNQWSA-N
InChI
InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/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

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

Names and synonyms

2 names
  • β-D-Xylopyranoside, (3β,6α,16β,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-O-β-D-glucopyranosyl-
  • (3β,6α,16β,20R,24S)-20,24-Epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-O-β-D-glucopyranosyl-β-D-xylopyranoside

Work with Astragaloside III

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 II84676-89-180 % similar Astragaloside I84680-75-176 % similar Isoastragaloside ii86764-11-674 % similar Isoastragaloside I84676-88-073 % similar Cycloastragenol78574-94-460 % similar Cyclogalegenin84605-18-560 % similar Pseudoginsenoside rt598474-78-350 % similar Pseudoginsenoside F1169884-00-049 % similar

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

Same formula

Isoastragaloside iv136033-55-1 Astragaloside A83207-58-3 Astragaloside IV84687-43-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook