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Substance Name: 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (E,E)-, compd. with beta-cyclodextrin heneicosaacetate (1:1)
RN: 106200-27-5
InChIKey: STARCQDNBHKKNS-FXSITSIYSA-N

Molecular Formula

  • C84-H112-O56.C19-H34-O3

Molecular Weight

  • 2328.23
 
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Names and Synonyms

  • 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (E,E)-, compd. with beta-cyclodextrin heneicosaacetate (1:1)

Registry Numbers

CAS Registry Number

  • 106200-27-5

System Generated Number

  • 0106200275

Molecular Formulas

Molecular Formula

  • C84-H112-O56.C19-H34-O3

Molecular Formula Fragments

  • C19-H34-O3
  • C84-H112-O56
  • COMPONENT

Structure Descriptors

InChI

1S/C84H112O56.C19H34O3/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94;1-15(2)14-19(5,22-6)12-8-11-16(3)9-7-10-17(4)13-18(20)21/h50-84H,22-28H2,1-21H3;7,10,13,15-16H,8-9,11-12,14H2,1-6H3,(H,20,21)/b;10-7+,17-13+/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-;/m1./s1

InChIKey

STARCQDNBHKKNS-FXSITSIYSA-N

Smiles

O1[C@H]2[C@@H]([C@H]([C@@H]([C@H]1COC(C)=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O2)[C@H](COC(C)=O)O7)[C@H](COC(C)=O)O6)[C@@H](OC(C)=O)[C@H]5OC(C)=O)COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](O1)COC(C)=O)OC(C)=O)OC(=O)C.C(\C=C(\C=C\C[C@@H](CCC[C@@](CC(C)C)(C)OC)C)C)(=O)O