maxacalcitol   Click here for help

GtoPdb Ligand ID: 2784

Synonyms: 22-oxa-1α,25(OH)2D3 | 22-oxacalcitriol | OCT
PDB Ligand
Compound class: Synthetic organic
Comment: A vitamin D3 analogue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 69.92
Molecular weight 418.31
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(OCCC(O)(C)C)C)C)C1
Isomeric SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](OCCC(O)(C)C)C)C)/C1
InChI InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
InChI Key DTXXSJZBSTYZKE-ZDQKKZTESA-N
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Molecular structure representations generated using Open Babel