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Vancomycin Didechloro Impurity

CAT: 1299-RM-V031305-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V031305-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
98510-30-6
Synonyms
Vancomycin, 10,19-didechloro_x005F_x0002_; (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) -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
C66H77N9O24
Molecular Weight
1379.5
Target Alternative Name
Vancomycin
Product Name Synonym
Vancomycin,10,19-didechloro_x0002_; (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) -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 Didechloro Impurity
CAS Number98510-30-6
PubChem CID56591899
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-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)-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(50),4,6(49),8(48),9,11,14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
Molecular FormulaC66H77N9O24
Molecular Weight1380.4
XLogP-3.9
Topological Polar Surface Area530
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count99
Formal Charge0
Complexity2860
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=CC=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)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
InChI
InChI=1S/C66H77N9O24/c1-25(2)16-36(69-5)58(86)74-49-51(81)27-6-11-32(12-7-27)95-40-18-30-19-41(55(40)99-65-56(54(84)53(83)42(24-76)97-65)98-44-23-66(4,68)57(85)26(3)94-44)96-33-13-8-28(9-14-33)52(82)50-63(91)73-48(64(92)93)35-20-31(77)21-39(79)45(35)34-17-29(10-15-38(34)78)46(60(88)75-50)72-61(89)47(30)71-59(87)37(22-43(67)80)70-62(49)90/h6-15,17-21,25-26,36-37,42,44,46-54,56-57,65,69,76-79,81-85H,16,22-24,68H2,1-5H3,(H2,67,80)(H,70,90)(H,71,87)(H,72,89)(H,73,91)(H,74,86)(H,75,88)(H,92,93)/t26-,36+,37-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
InChIKey
IOXLZCMWALOQAE-ZSQKFXKTSA-N
Chemical Structure
2D Structure
2D structure of Vancomycin Didechloro Impurity
CAS: 98510-30-6
CID: 56591899
Formula: C66H77N9O24
MW: 1380.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1380.4
XLogP3-3.9
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1379.50814436
Monoisotopic Mass1379.50814436
Topological Polar Surface Area530 Ų
Heavy Atom Count99
Formal Charge0
Complexity2860
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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