Ercalcidiol-13C3

cas: 1325307-59-2 — see every product listed under this CAS number, including other names

Ercalcidiol-13C3 (CAS 1325307-59-2) is a chemical reagent available from Chemat. Available pack sizes: Get quote. Offered by: MedChemExpress.

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cas1325307-59-2
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Structural formula: {0} (CAS {1})

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5-methyl-6-(113C)methyl(6,7-13C2)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CAS 1325307-59-2) is a chemical compound with the molecular formula C28H44O2 and a molecular weight of 415.6 g/mol. IUPAC name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5-methyl-6-(113C)methyl(6,7-13C2)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol. InChIKey: KJKIIUAXZGLUND-RQYUKPBQSA-N.

Identity
Molecular formulaC28H44O2
Molecular weight415.6 g/mol
IUPAC name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5-methyl-6-(113C)methyl(6,7-13C2)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
InChIKeyKJKIIUAXZGLUND-RQYUKPBQSA-N
SMILESC[C@H](/C=C/[C@H](C)[13C]([13CH3])([13CH3])O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

Computed by PubChem (NCBI)

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