Ergocalciferol
Representations & DB's id
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| ChEBI: | CHEBI:28934 | |
|---|---|---|
| ChEMBL: | CHEMBL1536 | |
| PubChem: | 5280793 | |
| IUPAC: | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | |
| Standard InChI: | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 | |
| Standard InChI Key: | MECHNRXZTMCUDQ-RKHKHRCZSA-N | |
| SMILES: | O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 | |
Molecular propeties
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| AlogP: | 7.64 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 3 | |
| Molecular Weight: | 396.34 | |
| Topological polar surface area: | 20.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.714 | |
| Number of carbons: | 28 | |