Isovitamin D3

cas: 42607-12-5 — see every product listed under this CAS number, including other names

Isovitamin D3 (CAS 42607-12-5) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberRM-V307796
cas42607-12-5
sizeon request
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Structural formula: {0} (CAS {1})

(1S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol (CAS 42607-12-5) is a chemical compound with the molecular formula C27H44O and a molecular weight of 384.6 g/mol. IUPAC name: (1S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol. InChIKey: LMBGVVOJTGHJNP-FVUVGDFOSA-N.

Identity
Molecular formulaC27H44O
Molecular weight384.6 g/mol
IUPAC name(1S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol
InChIKeyLMBGVVOJTGHJNP-FVUVGDFOSA-N
SMILESCC\1=CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O

Computed by PubChem (NCBI)

Synonyms: Isovitamin D3, Isovitamin D3 (90%), 5E-Isocalciol, Isovitamin-D3, Toxisterol3 D2, (5E)-Isovitamin D3/(5E)-isocholecalciferol, (5E,7E)-(3S)-9,10-seco-1(10),5,7-cholestatrien-3-ol, (5E)-isovitamin D3, (5E)-isocholecalciferol, Cholecalciferol Impurity 15
Isomers (same molecular formula)
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol C27H44O
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol C27H44O
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O
(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol C27H44O
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O
(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol C27H44O
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol C27H44O
(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol C27H44O
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol C27H44O

Also listed as

Isovitamin D3 (90%) TRC CAS 42607-12-5