Eldecalcitol
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Molecular Identity
Eldecalcitol
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
PubChem CID: 6918141
1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 is a hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2. It has a role as a metabolite. It is a tetrol, a hydroxycalciol and a member of D3 vitamins. It is functionally related to a calcitriol.
2D Structure
Properties
C30H50O5
Molecular Formula
490.70
Molecular Weight
g/mol
490.3658
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
90.2
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
784
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)CIsomeric SMILES
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)CSynonyms(20)
EldecalcitolEdirol104121-92-8ED-712-(3-Hydroxypropoxy)calcitriol2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3I2JP8UE90H1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferolCHEBI:73927(5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-trioleldecalcitolum20-epi-ED-71DTXSID901030495
Data from PubChem (NCBI)
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