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Vancomycin EP Impurity K

CAT: 1299-RM-V031313-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V031313-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99759-13-4
Synonyms
(3S,6R,7R,22R,23S,26S,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-6- ((R) -2- (dimethylamino) -4-methylpentanamido) -7,22,28,30,32-pentahydroxy-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
C67H77Cl2N9O24
Molecular Weight
1463.29
Target Alternative Name
Vancomycin
Product Name Synonym
(3S,6R,7R,22R,23S,26S,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-6- ((R) -2- (dimethylamino) -4-methylpentanamido) -7,22,28,30,32-pentahydroxy-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

N-Methylvancomycin
CAS Number99759-13-4
PubChem CID171371558
IUPAC Name(1S,2R,18R,19R,22S,25R,40S)-48-[(2S,3R)-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-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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 FormulaC67H77Cl2N9O24
Molecular Weight1463.3
XLogP-2.1
Topological Polar Surface Area522
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count102
Formal Charge0
Complexity2990
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H](OC(C(C2O)O)CO)OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)NC7C8=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)N(C)C)O)Cl)(C)N)O
InChI
InChI=1S/C67H77Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(56(41)102-66-57(55(87)54(86)43(23-79)100-66)101-45-22-67(4,71)58(88)25(3)97-45)99-40-12-9-28(16-34(40)69)53(85)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-55,57-58,66,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25-,35-,36+,43?,45-,47?,48+,49-,50+,51-,52+,53+,54?,55?,57+,58+,66-,67-/m0/s1
InChIKey
DZUAJHOQOXRHMW-GEKQHEBUSA-N
Chemical Structure
2D Structure
2D structure of N-Methylvancomycin
CAS: 99759-13-4
CID: 171371558
Formula: C67H77Cl2N9O24
MW: 1463.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1463.3
XLogP3-2.1
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1461.4458497
Monoisotopic Mass1461.4458497
Topological Polar Surface Area522 Ų
Heavy Atom Count102
Formal Charge0
Complexity2990
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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