calcitriol (rocaltrol) Report issue

Small molecule Approved FDA Priority Review FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

416.6365

ALogP

5.7

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
  • InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
    1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL846   ChEMBL
calcitriol

FXC9231JVH   NCATS
calcitriol *

Calcitriol   Wikipedia

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