General Information of the Compound
| Compound ID |
CP0354520
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| Compound Name |
2-[2-[3-[[(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-18,21,24,30,57,59,62,65,70-nonaoxo-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
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| Structure |
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| Formula |
C81H105FN15O15S2+
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| Molecular Weight |
1611.953
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| Canonical SMILES |
COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1
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| InChI |
InChI=1S/C81H104FN15O15S2/c1-50-73(101)87-63-41-54-14-10-13-52(36-54)12-8-9-29-112-68-21-27-94-72(68)77(105)90-71(51(2)98)76(104)89-64(40-53-15-18-61(109-7)19-16-53)79(107)95-26-11-24-81(95,3)80(108)83-25-35-114-49-56-37-55(48-113-34-23-70(100)86-66(75(103)85-50)44-84-69(99)22-30-110-32-33-111-31-28-97(4,5)6)38-60(39-56)96-47-59(91-92-96)46-93-45-57(42-65(78(94)106)88-74(63)102)62-43-58(82)17-20-67(62)93/h8-10,13-20,36-39,43,45,47,50-51,63-66,68,71-72,98H,11-12,21-35,40-42,44,46,48-49H2,1-7H3,(H7-,83,84,85,86,87,88,89,90,99,100,101,102,103,104,105,108)/p+1/b9-8+/t50-,51-,63+,64+,65+,66+,68+,71+,72+,81+/m1/s1
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| InChIKey |
VLOQGEFMLDETDX-MQCRZNPVSA-O
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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