General Information of the Compound
| Compound ID |
CP0894527
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| Compound Name |
O3-[(5-acetamido-9-p-fluoro-benzoylamido-3,5,9-trideoxy-D-glycero-alpha-D-galacto-2-nonulopyranosylonic acid)-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulo-pyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-N-acetamido-L-threonine methyl ester sodium salt
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| Structure |
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| Formula |
C50H72FN5Na2O30
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| Molecular Weight |
1288.109
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| Canonical SMILES |
COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
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| InChI |
InChI=1S/C50H74FN5O30.2Na/c1-17(30(44(73)78-6)53-18(2)59)80-45-33(56-21(5)62)39(37(70)29(82-45)16-79-49(47(74)75)11-24(63)31(54-19(3)60)41(84-49)35(68)27(66)14-57)83-46-38(71)42(36(69)28(15-58)81-46)86-50(48(76)77)12-25(64)32(55-20(4)61)40(85-50)34(67)26(65)13-52-43(72)22-7-9-23(51)10-8-22;;/h7-10,17,24-42,45-46,57-58,63-71H,11-16H2,1-6H3,(H,52,72)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,74,75)(H,76,77);;/q;2*+1/p-2/t17-,24+,25+,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,45+,46+,49-,50+;;/m1../s1
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| InChIKey |
IOYVTELKDSTBKW-MQFFCBPRSA-L
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound