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Substance Name: 5-Di-(2'-tetrahydropyranosyl)secalonic acid D
RN: 54959-69-2
InChIKey: GRKJJUWORWSHJS-NMCHXRFNSA-N

Molecular Formula

  • C42-H46-O16

Molecular Weight

  • 806.809
 
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Names and Synonyms

Name of Substance

  • 5-Di-(2'-tetrahydropyranosyl)secalonic acid D

Synonyms

  • 5,5'-Bis(2'-tetrahydropyranosyl)secalonic acid D
  • Dthpsad

Systematic Name

  • (7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',8,8'-tetrahydroxy-3,3'-dimethyl-9,9'-dioxo-4,4'-bis((tetrahydro-2H-pyran-2-yl)oxy)-, dimethyl ester, (3S-(3alpha,4beta,4abeta,7(3'R*,4'S*,4'aR*)))-

Registry Numbers

CAS Registry Number

  • 54959-69-2

System Generated Number

  • 0054959692

Structure Descriptors

InChI

1S/C42H46O16/c1-19-17-23(43)31-35(47)29-25(57-41(31,39(49)51-3)37(19)55-27-9-5-7-15-53-27)13-11-21(33(29)45)22-12-14-26-30(34(22)46)36(48)32-24(44)18-20(2)38(42(32,58-26)40(50)52-4)56-28-10-6-8-16-54-28/h11-14,19-20,27-28,37-38,43-46H,5-10,15-18H2,1-4H3/t19-,20-,27?,28?,37+,38+,41+,42+/m0/s1

InChIKey

GRKJJUWORWSHJS-NMCHXRFNSA-N

Smiles

C1[C@@H]([C@@H](O[C@@H]2CCCCO2)[C@@]2(Oc3ccc(c(O)c3C(C2=C1O)=O)c1c(c2c(cc1)O[C@@]1(C(C2=O)=C(C[C@@H]([C@H]1O[C@@H]1CCCCO1)C)O)C(OC)=O)O)C(=O)OC)C