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Iso-Tacrolimus

CAT: 0024-sc-489258Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-489258Size:0.5 mg
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CAS Number
134590-88-8

Chemical Information

Tacrolimus Lactone Isomer
CAS Number134590-88-8
PubChem CID71749558
IUPAC Name(1R,9S,12S,15R,16E,19S,21S,22R,23R,25R)-1-hydroxy-12-[(E,2S,3S)-3-hydroxy-5-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-21,23-dimethoxy-17,19,25-trimethyl-15-prop-2-enyl-11,26-dioxa-4-azatricyclo[20.3.1.04,9]hexacos-16-ene-2,3,10,14-tetrone
Molecular FormulaC44H69NO12
Molecular Weight804.0
XLogP2.7
Topological Polar Surface Area178
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count57
Formal Charge0
Complexity1480
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)[C@@H](C)[C@@H](/C(=C/[C@@H]4CC[C@H]([C@H](C4)OC)O)/C)O)O)C)OC)OC
InChI
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)56-35(24-34(31)47)29(6)39(48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-33,35-40,46,48,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,35-,36-,37-,38+,39+,40+,44+/m0/s1
InChIKey
YXGKFJMGANONSQ-JJHPLQLISA-N
Chemical Structure
2D Structure
2D structure of Tacrolimus Lactone Isomer
CAS: 134590-88-8
CID: 71749558
Formula: C44H69NO12
MW: 804.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight804.0
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass803.48197664
Monoisotopic Mass803.48197664
Topological Polar Surface Area178 Ų
Heavy Atom Count57
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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