Tacrolimus Open Ring Impurity (USP) CAS#: 144432-23-5; ChemWhat Code: 1444095

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameTacrolimus Open Ring Impurity (USP)
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 StructureStructure of Tacrolimus Open Ring Impurity CAS 144432-23-5
CAS Registry Number 248256-53-3
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms(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
Oxacyclohexane open ring tacrolimus; UNII-81QVK492XQ; 81QVK492XQ; (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; Q27269265; (5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-15-allyl-3,3,8,18-tetrahydroxy-20-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-7,9-dimethoxy-5,11,13,19-tetramethyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,4,16,22-tetrone; (5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-7,9-dimethoxy-20-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-5,11,13,19-tetramethyl-3,3,8,18-tetrakis(oxidanyl)-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,4,16,22-tetrone; (5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-15-allyl-3,3,8,18-tetrahydroxy-20-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-7,9-dimethoxy-5,11,13,19-tetramethyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,4,16,22-diquinone
Molecular FormulaC44H71NO13
Molecular Weight822.046
InChIInChI=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
InChI KeyNDOLMJWSFDJWBE-SICKWUOOSA-N
Canonical SMILESC=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)C(=O)C(O)(O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
StdInChI
Patent Information
No data available

Physical Data

AppearanceWhite Solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Tacrolimus Open Ring Impurity (USP) CAS#: 144432-23-5 NMR
Tacrolimus Open Ring Impurity (USP) CAS#: 144432-23-5 LCMS
Tacrolimus Open Ring Impurity (USP) CAS#: 144432-23-5 TGA

Route of Synthesis (ROS)

No data available

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
No data available
Use Pattern
Used as the Tacrolimus Open Ring Impurity

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