99443-14-8 Purity
96%
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The molecular formula of 25-Hydroxyvitamin D3 3-sulfate ester is C27H44O5S.
The PubChem CID of 25-Hydroxyvitamin D3 3-sulfate ester is 6438836.
The synonym for 25-Hydroxyvitamin D3 3-sulfate ester is Calcifediol-3-sulfate.
The molecular weight of 25-Hydroxyvitamin D3 3-sulfate ester is 480.7 g/mol.
The IUPAC name of 25-Hydroxyvitamin D3 3-sulfate ester is [(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate.
The InChI of 25-Hydroxyvitamin D3 3-sulfate ester is InChI=1S/C27H44O5S/c1-19-8-12-24(32-33(29,30)31)18-22(19)10-9-21-14-16-27(5)23(17-21)11-13-25(27)20(2)7-6-15-26(3,4)28/h9-10,20,23-25,28H,1,6-8,11-18H2,2-5H3,(H,29,30,31)/b21-9-,22-10-/t20-,23+,24+,25-,27+/m1/s1.
The InChIKey of 25-Hydroxyvitamin D3 3-sulfate ester is UDUUTSLXXOJCED-QERGGUDLSA-N.
The Canonical SMILES of 25-Hydroxyvitamin D3 3-sulfate ester is CC(CCCC(C)(C)O)C1CCC2C1(CCC(=CC=C3CC(CCC3=C)OS(=O)(=O)O)C2)C.
The CAS number of 25-Hydroxyvitamin D3 3-sulfate ester is 99447-30-0.
The XLogP3-AA value of 25-Hydroxyvitamin D3 3-sulfate ester is 5.7.