chempirical

Asiaticoside

C48H78O19CAS 16830-15-2959.13 g/mol

Open in Covalent MOL file
OOOOOHOOOHOHOHOHOOHHOOHOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C48H78O19
Molar mass
959.13 g/mol
Exact mass
958.5137 Da
Melting point
230–233 °C
logP
-1.03Crippen estimate
Polar surface area
315.2 Ų
H-bond donors / acceptors
12 / 19
Rotatable bonds
9
Stereocentres
S, R, S, S, R, R, R, S, S, S, R, R, R, R, R, S, S, R, S, R, R, R, R, R, R, R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 108 ECHA notifiers. Aggregated from 108 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
16830-15-2
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey
WYQVAPGDARQUBT-FGWHUCSPSA-N
InChI
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,4α)-
  • Madecassol
  • Ba 2742
  • Asiaticosid
  • Centelase dermatologico
  • NSC 166062
  • NSC 36002
  • HerbEx centella extract

Work with Asiaticoside

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

Madecassoside34540-22-289 % similar Asiaticoside B125265-68-171 % similar 3-O-Alpha-L-arabinopyranosylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester760961-03-368 % similar Hederacoside C14216-03-667 % similar Macranthoidin B136849-88-264 % similar Dipsacoside B33289-85-964 % similar Hederasaponin B36284-77-262 % similar Macranthoidin A140360-29-862 % similar

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

Same formula

Soyasaponin ba114590-20-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook