chempirical

Astragaloside IV

C41H68O14CAS 84687-43-4784.98 g/mol

Open in Covalent MOL file
HOHOOOHOHOHOOHOOOHOHHOO
AcetalAlcoholEther

Properties

Molecular formula
C41H68O14
Molar mass
784.98 g/mol
Exact mass
784.4609 Da
Melting point
284–286 °C
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, R, S, S, R, R, S, S, R, 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
84687-43-4
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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIKey
QMNWISYXSJWHRY-YLNUDOOFSA-N
InChI
InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/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

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

Names and synonyms

8 names
  • β-D-Glucopyranoside, (3β,6α,16β,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(β-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl
  • 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, β-D-glucopyranoside deriv.
  • 9,19-Cyclolanostane, β-D-glucopyranoside deriv.
  • (3β,6α,16β,20R,24S)-20,24-Epoxy-16,25-dihydroxy-3-(β-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl β-D-glucopyranoside
  • Astrasieversianin XIV
  • Cyclosiversioside F
  • Astraversianin XIV
  • Cyclosieversioside F

Work with Astragaloside 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Astragaloside A83207-58-3Diastereomer

Similar compounds

Astragaloside II84676-89-183 % similar Isoastragaloside ii86764-11-683 % similar Astragaloside I84680-75-181 % similar Isoastragaloside I84676-88-078 % similar Cycloastragenol78574-94-456 % similar Cyclogalegenin84605-18-556 % similar Pseudoginsenoside rt598474-78-352 % similar Cimigenol 3-O-beta-D-xylopyranoside27994-11-247 % similar

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

Same formula

Isoastragaloside iv136033-55-1 Astragaloside III84687-42-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook