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Amoxicillin Trimer Impurity

CAT: 1299-RM-A132454-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A132454-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
174391-69-6
Synonyms
(2R,2'R,4S,4'S) -2,2'- ((1R,4R,7R,10R,13R) -1-amino-14- (((2S,5R,6R) -2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl) amino) -1,7,13-tris (4-hydroxyphenyl) -2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecane-4,10-diyl) bis (5,5-dimethylthiazolidine-4-carboxylic acid)
Molecular Formula
C48H57N9O15S3
Molecular Weight
1096.21
Target Alternative Name
Amoxicillin
Product Name Synonym
(2R,2'R,4S,4'S) -2,2'- ((1R,4R,7R,10R,13R) -1-amino-14- (((2S,5R,6R) -2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl) amino) -1,7,13-tris (4-hydroxyphenyl) -2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecane-4,10-diyl) bis (5,5-dimethylthiazolidine-4-carboxylic acid)

Chemical Information

(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS Number174391-69-6
PubChem CID131875037
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC48H57N9O15S3
Molecular Weight1096.2
XLogP-5.6
Topological Polar Surface Area464
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Heavy Atom Count75
Formal Charge0
Complexity2220
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)N[C@H](C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O)NC(=O)[C@@H](C7=CC=C(C=C7)O)N)C(=O)O)C
InChI
InChI=1S/C48H57N9O15S3/c1-46(2)31(43(67)68)55-39(73-46)28(52-34(61)25(49)19-7-13-22(58)14-8-19)37(64)50-26(20-9-15-23(59)16-10-20)35(62)53-29(40-56-32(44(69)70)47(3,4)74-40)38(65)51-27(21-11-17-24(60)18-12-21)36(63)54-30-41(66)57-33(45(71)72)48(5,6)75-42(30)57/h7-18,25-33,39-40,42,55-56,58-60H,49H2,1-6H3,(H,50,64)(H,51,65)(H,52,61)(H,53,62)(H,54,63)(H,67,68)(H,69,70)(H,71,72)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,39-,40-,42-/m1/s1
InChIKey
DJYKNXXZVZWXOK-SFUXYWTESA-N
Chemical Structure
2D Structure
2D structure of (2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS: 174391-69-6
CID: 131875037
Formula: C48H57N9O15S3
MW: 1096.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1096.2
XLogP3-5.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Exact Mass1095.31362567
Monoisotopic Mass1095.31362567
Topological Polar Surface Area464 Ų
Heavy Atom Count75
Formal Charge0
Complexity2220
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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