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Substance Name: alpha-Cyclodextrin, octadecaacetate, compd. with (E,E)-1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate (1:1)
RN: 106249-27-8
InChIKey: ZLPFBQAVWNDOTC-IQYIIYIUSA-N

Molecular Weight

  • 2039.98
 
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Names and Synonyms

  • alpha-Cyclodextrin, octadecaacetate, compd. with (E,E)-1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate (1:1)

Registry Numbers

CAS Registry Number

  • 106249-27-8

System Generated Number

  • 0106249278

Structure Descriptors

InChI

1S/C72H96O48.C19H34O3/c1-25(73)91-19-43-49-55(97-31(7)79)61(103-37(13)85)67(109-43)116-50-44(20-92-26(2)74)111-69(63(105-39(15)87)56(50)98-32(8)80)118-52-46(22-94-28(4)76)113-71(65(107-41(17)89)58(52)100-34(10)82)120-54-48(24-96-30(6)78)114-72(66(108-42(18)90)60(54)102-36(12)84)119-53-47(23-95-29(5)77)112-70(64(106-40(16)88)59(53)101-35(11)83)117-51-45(21-93-27(3)75)110-68(115-49)62(104-38(14)86)57(51)99-33(9)81;1-15(2)14-19(5,22-6)12-8-11-16(3)9-7-10-17(4)13-18(20)21/h43-72H,19-24H2,1-18H3;7,10,13,15-16H,8-9,11-12,14H2,1-6H3,(H,20,21)/b;10-7+,17-13+/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;/m1./s1

InChIKey

ZLPFBQAVWNDOTC-IQYIIYIUSA-N

Smiles

C(O)(\C=C(/C)\C=C\C[C@@H](C)CCC[C@@](C)(OC)CC(C)C)=O.O(C(C)=O)C[C@@H]1[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O1)O[C@@H]1[C@H](O[C@H](O[C@H]3[C@@H]([C@@H](OC(C)=O)[C@H](O[C@@H]3COC(C)=O)O[C@H]3[C@H](OC(C)=O)[C@H]([C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4COC(C)=O)O[C@@H]4[C@@H](COC(C)=O)O[C@H]([C@@H](OC(C)=O)[C@H]4OC(C)=O)O2)O[C@@H]3COC(C)=O)OC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)COC(C)=O