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Tacrolimus EP Impurity F

CAT: 1299-RM-T031207-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031207-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1393890-33-9
Synonyms
(3S,4R,5S,8R,12S,14S,15R,16S,18R,26aS, E) -8-allyl-5,15-dihydroxy-3- ((E) -1- ((1R,3R,4R) -4-hydroxy-3-methoxycyclohexyl) prop-1-en-2-yl) -14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,11,12,13,14,15,16,17,18,24,25,26,26a-tetradecahydro-3H-pyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,19,20,21 (4H,8H,23H) -pentaone
Molecular Formula
C44H69NO12
Molecular Weight
804.03
Target Alternative Name
Tacrolimus
Product Name Synonym
(3S,4R,5S,8R,12S,14S,15R,16S,18R,26aS, E) -8-allyl-5,15-dihydroxy-3- ((E) -1- ((1R,3R,4R) -4-hydroxy-3-methoxycyclohexyl) prop-1-en-2-yl) -14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,11,12,13,14,15,16,17,18,24,25,26,26a-tetradecahydro-3H-pyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,19,20,21 (4H,8H,23H) -pentaone

Chemical Information

Unii-CJ99AS37NC
CAS Number1393890-33-9
PubChem CID155923087
IUPAC Name(5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-8,18-dihydroxy-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-2,3,4,16,22-pentone
Molecular FormulaC44H69NO12
Molecular Weight804.0
XLogP2.7
Topological Polar Surface Area186
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count57
Formal Charge0
Complexity1460
SMILES
C[C@@H]1C[C@@H]([C@H]([C@H](C[C@H](C(=O)C(=O)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)C)OC)O)OC
InChI
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(55-8)40(50)38(56-9)22-27(4)39(49)41(51)43(52)45-17-12-11-14-32(45)44(53)57-42(29(6)34(47)24-35(31)48)28(5)21-30-15-16-33(46)36(23-30)54-7/h10,19,21,26-27,29-34,36-38,40,42,46-47,50H,1,11-18,20,22-24H2,2-9H3/b25-19+,28-21+/t26-,27+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,42+/m0/s1
InChIKey
ZPKGWFOANXPORW-RCRFZRKUSA-N
Chemical Structure
2D Structure
2D structure of Unii-CJ99AS37NC
CAS: 1393890-33-9
CID: 155923087
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 Count7
Exact Mass803.48197664
Monoisotopic Mass803.48197664
Topological Polar Surface Area186 Ų
Heavy Atom Count57
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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