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192564-14-0 | Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3''-[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]-, (4''R)-, phosphate (1:2)
CAS No: 192564-14-0 Catalog No: AG002G3Q MDL No:
Product Description
Catalog Number:
AG002G3Q
Chemical Name:
Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3''-[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]-, (4''R)-, phosphate (1:2)
CAS Number:
192564-14-0
Molecular Formula:
C86H103Cl3N10O34P2
Molecular Weight:
1989.0911
IUPAC Name:
(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;phosphoric acid
InChI:
InChI=1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1
InChI Key:
PWTROOMOPLCZHB-BHYQHFGMSA-N
SMILES:
OP(=O)(O)O.OP(=O)(O)O.OC[C@H]1O[C@@H](Oc2c3Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@H](C(=O)N[C@@H]4c(c3)cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@@](C2)(C)N)O)[C@@H]2NC(=O)[C@H](NC4=O)c3ccc(c(c3)c3c(O)cc(cc3[C@H](NC2=O)C(=O)O)O)O)CC(=O)N)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)NCc1ccc(cc1)c1ccc(cc1)Cl)O
UNII:
VL1P93MKZN
Properties
Complexity:
3750
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
22
Defined Bond Stereocenter Count:
0
Exact Mass:
1986.518g/mol
Formal Charge:
0
Heavy Atom Count:
135
Hydrogen Bond Acceptor Count:
37
Hydrogen Bond Donor Count:
26
Isotope Atom Count:
0
Molecular Weight:
1989.104g/mol
Monoisotopic Mass:
1986.518g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
717A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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