Secalciferol 3-Glucuronide-d6

Product Specifications

Hazard Statement

Fatal if swallowed; UN number: UN2811; Packing Group: II

Smiles

[2H]C([2H])([2H])C(O)([C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(=O)O)\CCC[C@]12C)C([2H])([2H])[2H]

Molecular Formula

C33 D6 H46 O9

Molecular Weight

598.798

InChI

InChI=1S/C33H52O9/c1-18-8-12-22(41-31-28(37)26(35)27(36)29(42-31)30(38)39)17-21(18)11-10-20-7-6-16-33(5)23(13-14-24(20)33)19(2)9-15-25(34)32(3,4)40/h10-11,19,22-29,31,34-37,40H,1,6-9,12-17H2,2-5H3,(H,38,39)/b20-10+,21-11-/t19-,22+,23-,24+,25-,26?,27+,28?,29+,31-,33-/m1/s1/i3D3,4D3

Additionnal Information

IUPAC name: (2S,3S,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R,5R)-7,7,7-trideuterio-5,6-dihydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid