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Tacrolimus Open Ring Impurity

CAT: 1596-AR-T03321-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T03321-02Size:25 Units
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CAS Number
144432-23-5
Synonyms
Tacrolimus Open Ring Impurity
API Name
Tacrolimus

Chemical Information

Oxacyclohexane open ring tacrolimus
CAS Number144432-23-5
PubChem CID72941686
IUPAC Name(5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-3,3,8,18-tetrahydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-7,9-dimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,4,16,22-tetrone
Molecular FormulaC44H71NO13
Molecular Weight822.0
XLogP1.6
Topological Polar Surface Area210
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count58
Formal Charge0
Complexity1460
SMILES
C[C@@H]1C[C@@H]([C@H]([C@H](C[C@H](C(=O)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)(O)O)C)OC)O)OC
InChI
InChI=1S/C44H71NO13/c1-10-13-31-19-25(2)18-26(3)20-37(56-8)39(49)38(57-9)22-28(5)41(50)44(53,54)43(52)45-17-12-11-14-32(45)42(51)58-40(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)55-7/h10,19,21,26,28-34,36-40,46-47,49,53-54H,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+/m0/s1
InChIKey
NDOLMJWSFDJWBE-SICKWUOOSA-N
Chemical Structure
2D Structure
2D structure of Oxacyclohexane open ring tacrolimus
CAS: 144432-23-5
CID: 72941686
Formula: C44H71NO13
MW: 822.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight822.0
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass821.49254132
Monoisotopic Mass821.49254132
Topological Polar Surface Area210 Ų
Heavy Atom Count58
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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