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Vancomycin EP Impurity E ([L-beta-Asp3]-Vancomycin)

CAT: 1596-AR-V06083-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06083-01Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55598-85-1
Synonyms
(4R,7R,8R,23R,39aR) -45- (((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) -20,46-dichloro-8,23,29,31,33-pentahydroxy-7- ((S) -4-methyl-2- (methylamino) pentanamido) -2,6,25,39,40-pentaoxo-1,2,3,4,5,6,7,8,24,25,26,27,37,38,39,39a-hexadecahydro-23H-24,37- (epiminomethano) -9,12:19,22-dietheno-14,17:32,36-di (metheno) benzo[n][1]oxa[6,10]diazacycloheptadecino[4,5-d][1]oxa[7,17]diazacyclotetracosine-4,27-dicarboxylic acid
Molecular Formula
C66H74Cl2N8O25
Molecular Weight
1450.25
API Name
Vancomycin

Chemical Information

Vancomycin CDP-1
CAS Number55598-85-1
PubChem CID180517
IUPAC Name49-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,33,36,38-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,24,27,43,45-pentaoxo-7,13-dioxa-21,25,28,42,44-pentazaoctacyclo[27.14.2.23,6.214,17.18,12.130,34.010,26.035,40]henpentaconta-3,5,8(49),9,11,14,16,30(46),31,33,35(40),36,38,47,50-pentadecaene-22,41-dicarboxylic acid
Molecular FormulaC66H74Cl2N8O25
Molecular Weight1450.2
XLogP-4.2
Topological Polar Surface Area525
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Heavy Atom Count101
Formal Charge0
Complexity2960
SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(CC(=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)C(=O)O)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C66H74Cl2N8O25/c1-23(2)12-34(70-5)58(87)75-49-51(82)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(85)53(84)42(22-77)99-65)100-44-21-66(4,69)57(86)24(3)96-44)98-39-11-8-27(15-33(39)68)52(83)50-62(91)74-48(64(94)95)31-18-29(78)19-37(80)45(31)30-13-25(6-9-36(30)79)46(59(88)76-50)73-60(89)47(28)72-43(81)20-35(63(92)93)71-61(49)90/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,70,77-80,82-86H,12,20-22,69H2,1-5H3,(H,71,90)(H,72,81)(H,73,89)(H,74,91)(H,75,87)(H,76,88)(H,92,93)(H,94,95)
InChIKey
OGMARHJAPWBNFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vancomycin CDP-1
CAS: 55598-85-1
CID: 180517
Formula: C66H74Cl2N8O25
MW: 1450.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1450.2
XLogP3-4.2
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Exact Mass1448.4142153
Monoisotopic Mass1448.4142153
Topological Polar Surface Area525 Ų
Heavy Atom Count101
Formal Charge0
Complexity2960
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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