Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK04000003
Common NameTacrolimus (W)
Systematic Name-
Synonyms-
Exact Mass
803.4820 (neutral)    Calculate m/z:
FormulaC44H69NO12
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID445643
KEGG IDC01375
CAYMAN ID10007965
InChIKeyQJJXYPPXXYFBGM-LFZNUXCKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44
(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27
(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20
,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,4
0+,44+/m0/s1
SMILES[C@]12([C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@@H]([C@@H](C)[C@@H](/C(/C)=C/
[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@]3([H])CCCCN3C(=O)C(=O)[C@@](O)([C@H](C)C
[C@@H]1OC)O2)O)OC)[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
818.32Topological Polar
Surface Area
182.50Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
13
 logP7.50Molar
Refractivity
217.69