D6-25-hydroxyvitamin D3
(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-methylidenecyclohexan-1-ol
Molecular Identity
D6-25-hydroxyvitamin D3
(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-methylidenecyclohexan-1-ol
PubChem CID: 66577010
2D Structure
Properties
C27H44O2
Molecular Formula
406.70
Molecular Weight
g/mol
406.3718
Exact Mass
Da
6.2
XLogP
Above Lipinski threshold
40.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
2
H-Bond Acceptors
655
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CIsomeric SMILES
SMILES: [2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)(C([2H])([2H])[2H])OSynonyms(20)
Calcifediol-D678782-98-6D6-25-hydroxyvitamin D3378HY809HVD6-25-hydroxyvitamin D3 (26,26,26,27,27,27-d6)1H-Indene-1-pentanol, 4-((2Z)-2-((5S)-5-hydroxy-2-methylenecyclohexylidene)ethylidene)octahydro-epsilon,7a-dimethyl-alpha,alpha-bis(methyl-d3)-, (epsilonR,1R,3aS,4E,7aR)-1H-INDENE-1-PENTANOL, 4-((2Z)-2-((5S)-5-HYDROXY-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)OCTAHYDRO-.EPSILON.,7A-DIMETHYL-.ALPHA.,.ALPHA.-BIS(METHYL-D3)-, (.EPSILON.R,1R,3AS,4E,7AR)-RefChem:585143694-793-625-Hydroxy Vitamin D3 (26,26,26,27,27,27-d6)MFCD15071183UNII-378HY809HV(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-methylidenecyclohexan-1-olCalcifediol-d6 (>90%)25-Hydroxyvitamin D3-d6
Data from PubChem (NCBI)
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