Structure Database (LMSD)

Common Name
Tacrolimus
Systematic Name
Synonyms
LM ID
LMPK04000003
Formula
C44H69NO12
Exact Mass
Calculate m/z
803.481979
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
QJJXYPPXXYFBGM-LFZNUXCKSA-N
InChi (Click to copy)
InChI=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+,40+,44+/m0/s1
SMILES (Click to copy)
C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)OC

Other Databases

Wikipedia
Tacrolimus
KEGG ID
C01375
CHEBI ID
61049
PubChem CID
445643
Cayman ID
10007965
PDB ID
FK5
GuidePharm ID
6784

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 818.32
Topological Polar Surface Area 182.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 13
logP 7.50
Molar Refractivity 217.69

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Created at
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Updated at
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