chempirical

Ginsenoside rb3

C53H90O22CAS 68406-26-81079.28 g/mol

Open in Covalent MOL file
OOOOOHOHOHOHOHHOOHOOHOHOHOOOOHOHOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C53H90O22
Molar mass
1079.28 g/mol
Exact mass
1078.5924 Da
Melting point
193–195 °C
logP
-1.56Crippen estimate
Polar surface area
357.1 Ų
H-bond donors / acceptors
14 / 22
Rotatable bonds
15
Stereocentres
S, S, R, S, R, S, R, S, S, R, S, R, R, R, R, R, S, R, R, S, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
68406-26-8
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey
NODILNFGTFIURN-USYOXQFSSA-N
InChI
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • β-D-Glucopyranoside, (3β,12β)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-20-yl 6-O-β-D-xylopyranosyl-
  • Dammarane, β-D-glucopyranoside deriv.
  • (3β,12β)-3-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-20-yl 6-O-β-D-xylopyranosyl-β-D-glucopyranoside
  • Gypenoside IV
  • RB 3

Work with Ginsenoside rb3

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.

Ginsenoside rb211021-13-9Diastereomer

Similar compounds

Ginsenoside rb141753-43-994 % similar Gypenoside ix80321-63-794 % similar Ginsenoside rd283480-64-294 % similar Ginsenoside rd52705-93-889 % similar Gypenoside xvii80321-69-388 % similar Notoginsenoside fe88105-29-788 % similar Ginsenoside F262025-49-484 % similar Notoginsenoside ft1155683-00-478 % similar

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

Same formula

Ginsenoside rc11021-14-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook