General Information of the Compound
| Compound ID |
CP0771696
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| Compound Name |
3-(3-(1-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2,13-dioxo-6,9-dioxa-3,12-diazaoctadecan-18-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 |
C61H75ClN8O16S5
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| Molecular Weight |
1372.099
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| Canonical SMILES |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc31)c1nnc(C)n1-2
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| InChI |
InChI=1S/C61H75ClN8O16S5/c1-40-41(2)87-59-56(40)57(43-18-20-44(62)21-19-43)65-49(58-67-66-42(3)70(58)59)39-55(72)64-28-32-86-34-33-85-31-27-63-54(71)17-11-8-12-26-61(6)48-38-46(91(82,83)84)23-25-51(48)69(30-14-36-89(76,77)78)53(61)16-10-7-9-15-52-60(4,5)47-37-45(90(79,80)81)22-24-50(47)68(52)29-13-35-88(73,74)75/h7,9-10,15-16,18-25,37-38,49H,8,11-14,17,26-36,39H2,1-6H3,(H5-,63,64,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/t49-,61?/m0/s1
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| InChIKey |
GMNBZAPLLBMPMH-YUYUPMSPSA-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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