General Information of the Compound
| Compound ID |
CP0850413
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| Compound Name |
3-[(3S,6S,9R,12S,24S,27S,36R,39S,42S,45S,48S,51S,54S,57S,63S,66S)-45-(carboxymethyl)-54-[(2,6-difluorophenyl)methyl]-42-[[4-(2-ethyl-4-methoxy-phenyl)phenyl]methyl]-51,57-bis[(1R)-1-hydroxyethyl]-6,48-bis(hydroxymethyl)-3-(1H-imidazol-5-ylmethyl)-12,24,27,54-tetramethyl-9,36-bis(1-methyl-1-sulfanyl-ethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-docosaoxo-39-(3-phenylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-docosazabicyclo[64.3.0]nonahexacontan-63-yl]propanoic acid
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| Structure |
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| Formula |
C104H142F2N24O31S2
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| Molecular Weight |
2326.547
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)(C)S)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)(C)S)NC(=O)[C@H](CCCc3ccccc3)NC2=O)cc1
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| InChI |
InChI=1S/C104H142F2N24O31S2/c1-13-58-37-61(161-12)31-32-62(58)59-29-27-57(28-30-59)36-68-91(150)118-66(25-17-22-56-20-15-14-16-21-56)90(149)128-84(102(7,8)162)98(157)113-44-76(137)110-46-77(138)115-52(3)87(146)117-51(2)86(145)111-43-75(136)108-42-74(135)109-45-78(139)116-53(4)88(147)127-85(103(9,10)163)99(158)124-72(49-132)94(153)122-70(38-60-41-107-50-114-60)100(159)130-35-19-26-73(130)95(154)119-67(33-34-80(141)142)89(148)112-47-79(140)125-83(55(6)134)97(156)129-104(11,40-63-64(105)23-18-24-65(63)106)101(160)126-82(54(5)133)96(155)123-71(48-131)93(152)121-69(39-81(143)144)92(151)120-68/h14-16,18,20-21,23-24,27-32,37,41,50-55,66-73,82-85,131-134,162-163H,13,17,19,22,25-26,33-36,38-40,42-49H2,1-12H3,(H,107,114)(H,108,136)(H,109,135)(H,110,137)(H,111,145)(H,112,148)(H,113,157)(H,115,138)(H,116,139)(H,117,146)(H,118,150)(H,119,154)(H,120,151)(H,121,152)(H,122,153)(H,123,155)(H,124,158)(H,125,140)(H,126,160)(H,127,147)(H,128,149)(H,129,156)(H,141,142)(H,143,144)/t51-,52-,53-,54+,55+,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,84+,85+,104-/m0/s1
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| InChIKey |
PGVGNHPDSUYLSY-ZAFIYQHQSA-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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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