General Information of the Compound
| Compound ID |
CP0715546
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| Compound Name |
3-(2-((1E,3E)-5-((E)-3,3-Dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-(1-(2-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-6,17-dioxo-10,13-dioxa-4-thia-7,16-diazadocosan-22-yl)-3-methyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate
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| Structure |
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| Formula |
C59H85N5O18S5
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| Molecular Weight |
1312.681
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| Canonical SMILES |
CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=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/C59H85N5O18S5/c1-44(2)62-41-46(65)42-82-53-19-12-11-17-45(53)18-14-36-83-43-57(67)61-29-33-81-35-34-80-32-28-60-56(66)22-10-7-13-27-59(5)50-40-48(87(77,78)79)24-26-52(50)64(31-16-38-85(71,72)73)55(59)21-9-6-8-20-54-58(3,4)49-39-47(86(74,75)76)23-25-51(49)63(54)30-15-37-84(68,69)70/h6,8-9,11-12,17,19-21,23-26,39-40,44,46,62,65H,7,10,13-16,18,22,27-38,41-43H2,1-5H3,(H5-,60,61,66,67,68,69,70,71,72,73,74,75,76,77,78,79)
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| InChIKey |
HXUGFTSAFCNATL-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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