Cas no 39465-00-4 (Crocin)

Crocin structure
Crocin structure
Product Name:Crocin
CAS No:39465-00-4
MF:C44H64O24
MW:976.964576721191
CID:1508274
PubChem ID:3510570
Update Time:2024-02-29

Crocin Chemical and Physical Properties

Names and Identifiers

    • Crocine
    • Crocin
    • alpha-Crocin
    • Gardenia Yellow
    • Crocin 1
    • Crocin I
    • crocin-1
    • Crocetin digentiobiose ester
    • Crocetin bis(gentiobiosyl) ester
    • all-trans-Crocetin di-beta-D-gentiobiosyl ester
    • crocetin di-gentiobiose ester
    • 877GWI46C2
    • FT-0624099
    • FT-0626631
    • DTXSID90860594
    • bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
    • 42553-65-1
    • Crocin centn
    • 39465-00-4
    • B2703-002922
    • Bis{[3,4,5-trihydroxy-6-({[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 (non-preferred name)
    • 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
    • InChI Key： SEBIKDIMAPSUBY-RTJKDTQDSA-N
    • SMILES： O1[C@H](CO)[C@H]([C@@H]([C@H]([C@@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC(/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)/C)/C)=O)O1)O)O)O)O)O)O

Computed Properties

  • Exact Mass: 976.37875290 g/mol
  • Monoisotopic Mass: 976.37875290 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 14
  • Hydrogen Bond Acceptor Count: 24
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 20
  • Complexity: 1730
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 20
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 7
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -2.5
  • Topological Polar Surface Area: 391
  • Molecular Weight: 977.0

Experimental Properties

  • Color/Form: Solid /Di-gentiobiose ester/
  • Melting Point: 186.0 °C
  • Solubility: Freely soluble in hot water, giving an orange-colored solution /Di-gentiobiose ester/

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