chempirical

Gardenia yellow

C44H64O24CAS 94238-00-3976.97 g/mol

Open in Covalent MOL file
OOOHOHOOHOOHOOHOHOHOOOHOOHOHOOOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C44H64O24
Molar mass
976.97 g/mol
Exact mass
976.3788 Da
logP
-5.23Crippen estimate
Polar surface area
391.2 Ų
H-bond donors / acceptors
14 / 24
Rotatable bonds
18
Stereocentres
S, R, S, S, R, R, R, S, S, R, S, R, S, S, R, R, R, S, S, Rin SMILES atom order
Double bonds
E, E, E, E, E, E, EE/Z, in SMILES 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
94238-00-3
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
InChIKey
SEBIKDIMAPSUBY-RTJKDTQDSA-N
InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Kuchinashi yellow
  • Rikecolor kuchinashi 20
  • AYSP 7501
  • Crocin

Work with Gardenia yellow

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.

Crocin42553-65-1Stereoisomer

Similar compounds

Crocin 255750-84-0100 % similar Manninotriose13382-86-045 % similar Genipin gentiobioside29307-60-643 % similar Ascorbyl glucoside129499-78-142 % similar 6-O-Alpha-D-glucosyl-beta-cyclodextrin92517-02-742 % similar Isomaltose499-40-142 % similar Gentiobiose554-91-642 % similar Melibiose585-99-942 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook