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Vancomycin EP Impurity J

CAT: 1299-RM-V031312-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V031312-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2416251-24-4
Synonyms
(3S,6R,7R,22R,23S,26R,36R,38aR) -3- (2-amino-2-oxoethyl) -44- (((2S,3R,4S,5S,6R) -3- (((2S,4S,5S,6S) -4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -4,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -19,45-dichloro-7,22,28,30,32-pentahydroxy-6- ((R) -4-methyl-2- (methylamino) pentanamido) -2,5,24,38,39-pentaoxo-2,3,4,5,6,7,23,24,25,26,36,37,38,38a-tetradecahydro-1H,22H-23,36- (epiminomethano) -8,11:18,21-dietheno-13,16:31,35-di (metheno) benzo[n][1]oxa[6,9]diazacyclohexadecino[4,5-d][1]oxa[7,17]diazacyclotetracosine-26-carboxylic acid
Molecular Formula
C66H75Cl2N9O24
Molecular Weight
1449.27
Target Alternative Name
Vancomycin
Product Name Synonym
(3S,6R,7R,22R,23S,26R,36R,38aR) -3- (2-amino-2-oxoethyl) -44- (((2S,3R,4S,5S,6R) -3- (((2S,4S,5S,6S) -4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl) oxy) -4,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -19,45-dichloro-7,22,28,30,32-pentahydroxy-6- ((R) -4-methyl-2- (methylamino) pentanamido) -2,5,24,38,39-pentaoxo-2,3,4,5,6,7,23,24,25,26,36,37,38,38a-tetradecahydro-1H,22H-23,36- (epiminomethano) -8,11:18,21-dietheno-13,16:31,35-di (metheno) benzo[n][1]oxa[6,9]diazacyclohexadecino[4,5-d][1]oxa[7,17]diazacyclotetracosine-26-carboxylic acid

Chemical Information

Vancomycin EP Impurity J
CAS Number2416251-24-4
PubChem CID6917992
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Molecular FormulaC66H75Cl2N9O24
Molecular Weight1449.2
XLogP-2.6
Topological Polar Surface Area530
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count101
Formal Charge0
Complexity2960
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
InChIKey
MYPYJXKWCTUITO-JTFZNGFOSA-N
Chemical Structure
2D Structure
2D structure of Vancomycin EP Impurity J
CAS: 2416251-24-4
CID: 6917992
Formula: C66H75Cl2N9O24
MW: 1449.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1449.2
XLogP3-2.6
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1447.4301997
Monoisotopic Mass1447.4301997
Topological Polar Surface Area530 Ų
Heavy Atom Count101
Formal Charge0
Complexity2960
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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