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Cetirizine D-Mannitol Ester

CAT: 0572-TRC-C721725-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C721725-50MGSize:50 mg
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CAS Number
1384888-64-5
Synonyms
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl 2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetate
Hazard Statement
No Data Available
Smiles
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(COCCN(CC1)CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)=O
Molecular Formula
C27H37ClN2O8
Molecular Weight
553.05
InChI
InChI=1S/C27H37ClN2O8/c28-21-8-6-20(7-9-21)25(19-4-2-1-3-5-19)30-12-10-29(11-13-30)14-15-37-18-24(34)38-17-23(33)27(36)26(35)22(32)16-31/h1-9,22-23,25-27,31-33,35-36H,10-18H2/t22-,23-,25?,26-,27-/m1/s1

Chemical Information

Cetirizine D-Mannitol Ester
CAS Number1384888-64-5
PubChem CID172990498
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
Molecular FormulaC27H37ClN2O8
Molecular Weight553.0
XLogP1.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count38
Formal Charge0
Complexity669
SMILES
C1CN(CCN1CCOCC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H37ClN2O8/c28-21-8-6-20(7-9-21)25(19-4-2-1-3-5-19)30-12-10-29(11-13-30)14-15-37-18-24(34)38-17-23(33)27(36)26(35)22(32)16-31/h1-9,22-23,25-27,31-33,35-36H,10-18H2/t22-,23-,25?,26-,27-/m1/s1
InChIKey
SXBSBFVNNITXDS-GGNAUNMRSA-N
Chemical Structure
2D Structure
2D structure of Cetirizine D-Mannitol Ester
CAS: 1384888-64-5
CID: 172990498
Formula: C27H37ClN2O8
MW: 553.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.0
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass552.2238438
Monoisotopic Mass552.2238438
Topological Polar Surface Area143 Ų
Heavy Atom Count38
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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