General Information of the Compound
| Compound ID |
CP0543559
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| Compound Name |
disodium;(2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxylato-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate
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| Structure |
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| Formula |
C66H78N6Na2O20S2
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| Molecular Weight |
1385.486
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| Canonical SMILES |
[Na+].[Na+].CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCCCSCCNC(=O)c2ccc(cc2)C(=O)NCCSCCCO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CNC(=O)c2ccc(cc2)-c2ccccc2)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccc(cc1)-c1ccccc1)C([O-])=O
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| InChI |
InChI=1S/C66H80N6O20S2.2Na/c1-39(73)71-53-49(75)35-65(63(85)86,91-57(53)55(79)51(77)37-69-61(83)47-19-15-43(16-20-47)41-11-5-3-6-12-41)89-29-9-31-93-33-27-67-59(81)45-23-25-46(26-24-45)60(82)68-28-34-94-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-62(84)48-21-17-44(18-22-48)42-13-7-4-8-14-42;;/h3-8,11-26,49-58,75-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88);;/q;2*+1/p-2/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;/m0../s1
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| InChIKey |
BQRNOJVEJDDFMM-OKQIABBQSA-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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