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AG003VAJ

Name: Vancomycin CDP-1
Brand: Angene Chemical
SKU: AG003VAJ

55598-85-1 | Vancomycin CDP-1

Chemical structure of Vancomycin CDP-1, CAS 55598-85-1

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CAS Number	55598-85-1
Catalog Number	AG003VAJ(AGN-PC-0SJA1R)
Chemical Name	Vancomycin CDP-1
IUPAC Name	49-[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
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)
InChI Key	OGMARHJAPWBNFA-UHFFFAOYSA-N
Molecular Formula	C66H74Cl2N8O25
Molecular Weight	1450.2384
SMILES	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)C[C@H](NC1=O)C(=O)O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2
Synonyms	Vancomycin CDP-1, CDP-I, 55598-85-1, CDP 1, AC1L47B9, 3,4-Seco-4,47-cyclo-47-de(carbamoyl)-47-carboxyvancomycin, Candicidin, ethyl ester, C66H74Cl2N8O25, CID180517, C66-H74-Cl2-N8-O25, 23H-9,12:19,22-Dietheno-24,37-(iminomethano)-14,17:32,36-dimetheno-17H-(1,6,10)oxadiazacycloheptadecino(4,5-m)(10,2,16)benzoxadiazacyclotetracosine-4,27-dicarboxylic acid, 45-((2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-beta-D-glucopyranosyl)oxy)-11,20-dichloro-1,2,3,4,5,6,7,8,24,25,26,27,37,38,39,39a-hexadecahydro-8,23,29,31,33-pentahydroxy-7-((4-methyl-2-(methylamino)-1-oxopentyl)amino)-2,6,25,39,40-pentaoxo,

Complexity	2960
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	1448.414g/mol
Formal Charge	0
Heavy Atom Count	101
Hydrogen Bond Acceptor Count	27
Hydrogen Bond Donor Count	19
Isotope Atom Count	0
Molecular Weight	1450.249g/mol
Monoisotopic Mass	1448.414g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	525A^2
Undefined Atom Stereocenter Count	18
Undefined Bond Stereocenter Count	0
XLogP3	-4.2

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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