Name: Oritavancin diphosphate
Rating: 5 (10 reviews)

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HIT ID:HIT212650605
Cas No:192564-14-0
常用名:Oritavancin diphosphate
别名:奥利万星二磷酸盐, LY333328 diphosphate
IUPAC:(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-[({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)amino]-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)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid; bis(phosphoric acid)
IUPAC:(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-[({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)amino]-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)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid; bis(phosphoric acid)
InChI key:PWTROOMOPLCZHB-BHYQHFGMSA-N

分子式:C86H103Cl3N10O34P2
分子量:1989.1
氢键供体数 (HBD):20
氢键受体数 (HBA):27
LogP:-0.09366678
SMILES:OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2
SMILES:OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2

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