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N-Nitroso Vancomycin

CAT: 1299-RM-V031321-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V031321-03Size:50 mg
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CAS Number
155386-25-7
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-7,22,28,30,32-pentahydroxy-6- ((R) -4-methyl-2- (methyl (nitroso) amino) 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
C66H74Cl2N10O25
Molecular Weight
1478.26
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-7,22,28,30,32-pentahydroxy-6- ((R) -4-methyl-2- (methyl (nitroso) amino) 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

N-nitroso-N-methyl-D-Leu1]vancomycin B, 2,2,2-trifluoroacetic acid(1:1)
CAS Number155386-25-7
PubChem CID169444698
IUPAC Name48-[3-(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-[[4-methyl-2-[methyl(nitroso)amino]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 FormulaC66H74Cl2N10O25
Molecular Weight1478.2
XLogP-2.2
Topological Polar Surface Area551
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Heavy Atom Count103
Formal Charge0
Complexity3050
SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)N(C)N=O)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C66H74Cl2N10O25/c1-23(2)12-35(78(5)77-97)59(90)75-49-51(84)26-7-10-38(32(67)14-26)99-40-16-28-17-41(55(40)103-65-56(54(87)53(86)42(22-79)101-65)102-44-21-66(4,70)57(88)24(3)98-44)100-39-11-8-27(15-33(39)68)52(85)50-63(94)74-48(64(95)96)31-18-29(80)19-37(82)45(31)30-13-25(6-9-36(30)81)46(60(91)76-50)73-61(92)47(28)72-58(89)34(20-43(69)83)71-62(49)93/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,79-82,84-88H,12,20-22,70H2,1-5H3,(H2,69,83)(H,71,93)(H,72,89)(H,73,92)(H,74,94)(H,75,90)(H,76,91)(H,95,96)
InChIKey
BQBWVAVIAXHHCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-nitroso-N-methyl-D-Leu1]vancomycin B, 2,2,2-trifluoroacetic acid(1:1)
CAS: 155386-25-7
CID: 169444698
Formula: C66H74Cl2N10O25
MW: 1478.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1478.2
XLogP3-2.2
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Exact Mass1476.4203633
Monoisotopic Mass1476.4203633
Topological Polar Surface Area551 Ų
Heavy Atom Count103
Formal Charge0
Complexity3050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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