chempirical

Rubusoside

C32H50O13CAS 64849-39-4642.74 g/mol

Open in Covalent MOL file
OOOOHOHOHOHOOOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C32H50O13
Molar mass
642.74 g/mol
Exact mass
642.3251 Da
logP
-0.76Crippen estimate
Polar surface area
215.8 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
6
Stereocentres
R, S, S, R, S, R, S, S, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
64849-39-4
SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChIKey
YWPVROCHNBYFTP-OSHKXICASA-N
InChI
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Kaur-16-en-18-oic acid, 13-(β-D-glucopyranosyloxy)-, β-D-glucopyranosyl ester, (4α)-
  • 1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv.

Work with Rubusoside

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

Rebaudioside G127345-21-591 % similar Stevioside57817-89-790 % similar Rebaudioside A58543-16-189 % similar Rebaudioside M1220616-44-386 % similar Rebaudioside D63279-13-084 % similar Rebaudioside C63550-99-282 % similar Rebaudioside N1220616-46-579 % similar Rebaudioside B58543-17-272 % similar

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

Same formula

Steviolbioside41093-60-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook