chempirical

Asiaticoside B

C48H78O20CAS 125265-68-1975.13 g/mol

Open in Covalent MOL file
OOHOOHOOOOOHOHOHOHOHOHHOOHOHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C48H78O20
Molar mass
975.13 g/mol
Exact mass
974.5086 Da
logP
-1.92Crippen estimate
Polar surface area
335.4 Ų
H-bond donors / acceptors
13 / 20
Rotatable bonds
9
Stereocentres
S, S, S, R, R, R, R, S, S, S, R, R, R, R, R, R, R, R, S, R, S, S, R, R, R, 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
125265-68-1
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey
NNWMHSNRRWMMBI-PJISEHJASA-N
InChI
InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • Olean-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)-
  • Terminoloside

Work with Asiaticoside B

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

3-O-Alpha-L-arabinopyranosylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester760961-03-377 % similar Hederacoside C14216-03-676 % similar Dipsacoside B33289-85-972 % similar Macranthoidin B136849-88-272 % similar Hederasaponin B36284-77-272 % similar Asiaticoside16830-15-271 % similar Raddeanoside R8124961-61-171 % similar Macranthoidin A140360-29-870 % similar

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

Same formula

Madecassoside34540-22-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook