chempirical

Crocin 2

C38H54O19CAS 55750-84-0814.83 g/mol

Open in Covalent MOL file
OOOOHOHOHHOOOOOOOHOHOHHOOHHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C38H54O19
Molar mass
814.83 g/mol
Exact mass
814.3259 Da
logP
-3.05Crippen estimate
Polar surface area
312.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
15
Stereocentres
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
55750-84-0
SMILES
CC(/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO)[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
CZSBHMFVVLYIQQ-DRVLGOCHSA-N
InChI
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-, 1-[β-D-glucopyranosyl (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, β-D-glucopyranosyl 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester
  • All-trans-Crocetin β-D-gentiobiosyl-β-D-glucosyl ester
  • Crocetin gentiobiosylglucosyl ester
  • Crocin 3
  • Tricrocin
  • Crocin B
  • trans-Crocetin (β-D-glucosyl)-(β-D-gentiobiosyl) ester
  • Crocin II
  • trans-Crocin 2
  • trans-Crocetin (β-D-gentiobiosyl) (β-D-glucosyl) ester
  • trans-Crocin-2
  • trans-3-Gg-crocin
  • trans-Crocin 3

Work with Crocin 2

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

Crocin42553-65-1100 % 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

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