General Information of the Compound
| Compound ID |
CP0700117
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| Compound Name |
3-(3-(1-(2-Allylphenoxy)-2-hydroxy-20-oxo-7,10,13,16-tetraoxa-4,19-diazapentacosan-25-yl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-methyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate
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| Structure |
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| Formula |
C58H82N4O19S4
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| Molecular Weight |
1267.571
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| Canonical SMILES |
C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
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| InChI |
InChI=1S/C58H82N4O19S4/c1-5-16-45-17-11-12-18-53(45)81-44-46(63)43-59-27-31-77-33-35-79-37-38-80-36-34-78-32-28-60-56(64)21-10-7-13-26-58(4)50-42-48(85(74,75)76)23-25-52(50)62(30-15-40-83(68,69)70)55(58)20-9-6-8-19-54-57(2,3)49-41-47(84(71,72)73)22-24-51(49)61(54)29-14-39-82(65,66)67/h5-6,8-9,11-12,17-20,22-25,41-42,46,59,63H,1,7,10,13-16,21,26-40,43-44H2,2-4H3,(H4-,60,64,65,66,67,68,69,70,71,72,73,74,75,76)
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| InChIKey |
NTXACQPGPUKHBT-UHFFFAOYSA-N
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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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