bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

• ChemBase ID: 126743
• Molecular Formular: C44H64O24
• Molecular Mass: 976.96456
• Monoisotopic Mass: 976.37875293
• SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C(=C/C=C/C(=C/C=C/C=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)\C)\C)/C)/C
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• 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/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
• InChIKey: SEBIKDIMAPSUBY-VSNLYTPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
• IUPAC Traditional name: bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
• Synonyms: Crocin

Database IDs

• CAS Number: 42553-65-1
• PubChem SID: 162221071
• PubChem CID: 5281233
• Chemspider ID: 4444645
• Wikipedia Title: Crocin

CALCULATED PROPERTIES

• Acid pKa: 11.668685
• H Acceptors: 22
• H Donor: 14
• LogD (pH = 5.5): -3.210938
• LogD (pH = 7.4): -3.2109609
• Log P: -3.2109375
• Molar Refractivity: 233.4858 cm^3
• Polarizability: 92.11144 Å^3
• Polar Surface Area: 391.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false