Analyte Name

3-epi-25-Hydroxy Vitamin D3-d6-3-nitrobenzoate

Molecular Formula

C34 D6 H41 N O5

Molecular Weight

555.778

Accurate Mass

555.383

SMILES

[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OC(=O)c4ccc(cc4)[N+](=O)[O-])\CCC[C@]12C)C([2H])([2H])[2H]

InChI

InChI=1S/C34H47NO5/c1-23-10-17-29(40-32(36)26-13-15-28(16-14-26)35(38)39)22-27(23)12-11-25-9-7-21-34(5)30(18-19-31(25)34)24(2)8-6-20-33(3,4)37/h11-16,24,29-31,37H,1,6-10,17-22H2,2-5H3/b25-11+,27-12-/t24-,29+,30-,31+,34-/m1/s1/i3D3,4D3

IUPAC

[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-nitrobenzoate

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat