chempirical

Madecassoside

C48H78O20CAS 34540-22-2975.13 g/mol

Open in Covalent MOL file
OOOOOHOOOHOHOHOHOOHHOOHOHOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C48H78O20
Molar mass
975.13 g/mol
Exact mass
974.5086 Da
Melting point
220–223 °C
logP
-2.06Crippen estimate
Polar surface area
335.4 Ų
H-bond donors / acceptors
13 / 20
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, R, Sin SMILES atom order

Identifiers

CAS number
34540-22-2
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]5[C@H](O)C[C@]43C)[C@H]12
InChIKey
BNMGUJRJUUDLHW-HCZMHFOYSA-N
InChI
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,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

3 names
  • Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,4α,6β)-
  • Asiaticoside A
  • Redermic

Work with Madecassoside

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

Asiaticoside16830-15-289 % similar Hederacoside C14216-03-662 % similar Hederasaponin B36284-77-259 % similar Madecassic acid18449-41-758 % similar Raddeanoside R8124961-61-158 % similar Macranthoidin A140360-29-857 % similar 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate66656-92-655 % similar Asperosaponin vi39524-08-853 % similar

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

Same formula

Asiaticoside B125265-68-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook