chempirical

Crocin

C44H64O24CAS 42553-65-1976.97 g/mol

Open in Covalent MOL file
OOOOOOHOHHOHOHOHOHOOOOOOOHOHOHHOOHHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C44H64O24
Molar mass
976.97 g/mol
Exact mass
976.3788 Da
Melting point
186 °C
logP
-5.23Crippen estimate
Polar surface area
391.2 Ų
H-bond donors / acceptors
14 / 24
Rotatable bonds
18
Stereocentres
S, R, R, R, S, S, R, S, S, R, S, R, R, R, S, S, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
42553-65-1
SMILES
CC(/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
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

15 names · show all
  • β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-, 1,1′-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]
  • 8,8′-Diapo-ψ,ψ-carotenedioic acid, bis(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl) ester
  • α-Crocin
  • Crocin 1
  • All-trans-Crocetin di-β-D-gentiobiosyl ester
  • Crocetin bis(gentiobiosyl) ester
  • Crocin 4
  • Crocetin digentiobioside
  • Crocin A
  • trans-Crocetin di(β-D-gentiobiosyl) ester
  • Crocetin di(β-D-gentiobiosyl) ester
  • Crocetin di-β-gentiobiosyl ester
  • Crocin I
  • trans-Crocin-1
  • Kiriyasu oil yellow GY

Work with Crocin

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

Crocin 255750-84-0100 % similar Manninotriose13382-86-045 % similar Genipin gentiobioside29307-60-643 % similar Ascorbyl glucoside129499-78-142 % similar Isomaltose499-40-142 % similar Gentiobiose554-91-642 % similar Melibiose585-99-942 % similar Isomaltulose13718-94-041 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia