General Information of the Compound
| Compound ID |
CP0883709
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| Compound Name |
2-((1E,3E,5Z)-5-(1-(6-(2-(3-((22R,28R)-1-amino-28-(((R)-2,3-bis(palmitoyloxy)propylthio)methyl)-22-(hydroxymethyl)-1,5,21,24,27,30,34,50-octaoxo-3,10,13,16,32,39,42,45-octaoxa-6,20,23,26,29,35,49-heptaazadopentacontan-52-ylthio)-2,5-dioxopyrrolidin-1-yl)ethylamino)-6-oxohexyl)-5-sulfonatoindolin-2-ylidene)penta-1,3-dienyl)-1-ethyl-3H-indolium-5-sulfonate
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| Structure |
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| Formula |
C109H176N12O30S4
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| Molecular Weight |
2262.929
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C\C=C\C=C\C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3)Cc3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
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| InChI |
InChI=1S/C109H176N12O30S4/c1-4-7-9-11-13-15-17-19-21-23-25-27-34-44-105(131)150-78-89(151-106(132)45-35-28-26-24-22-20-18-16-14-12-10-8-5-2)83-152-84-93(108(134)116-76-100(126)117-92(77-122)107(133)115-54-40-61-145-65-69-147-68-64-143-59-38-52-112-101(127)80-148-79-97(110)123)118-103(129)82-149-81-102(128)113-53-39-60-144-63-67-146-66-62-142-58-37-51-111-99(125)50-70-153-96-75-104(130)121(109(96)135)57-55-114-98(124)43-33-30-36-56-120-88(72-86-74-91(155(139,140)141)47-49-95(86)120)42-32-29-31-41-87-71-85-73-90(154(136,137)138)46-48-94(85)119(87)6-3/h29,31-32,41-42,46-49,73-74,89,92-93,96,122H,4-28,30,33-40,43-45,50-72,75-84H2,1-3H3,(H11-,110,111,112,113,114,115,116,117,118,123,124,125,126,127,128,129,133,134,136,137,138,139,140,141)/t89-,92-,93+,96?/m1/s1
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| InChIKey |
UNILWMWFPHPYOR-KXEYIPSPSA-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