General Information of the Compound
| Compound ID |
CP0579520
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(carboxymethyl)-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-48-(pyridin-2-ylmethyl)-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C98H125N23O24S4
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| Molecular Weight |
2137.483
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
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| InChI |
InChI=1S/C98H125N23O24S4/c1-5-53(2)84-95(141)112-67(37-56-43-102-63-21-10-7-18-60(56)63)88(134)115-75(98(144)145)49-149-35-28-82(128)119-51-117-50-118(52-119)81(127)27-34-148-48-74(105-54(3)123)97(143)121-31-14-23-76(121)93(139)111-68(39-58-16-12-13-29-100-58)85(131)104-45-79(125)106-73(47-147-33-26-80(117)126)92(138)107-65(25-32-146-4)86(132)110-70(41-83(129)130)90(136)109-69(40-78(99)124)89(135)108-66(36-55-42-101-62-20-9-6-17-59(55)62)87(133)114-72(46-122)91(137)113-71(38-57-44-103-64-22-11-8-19-61(57)64)96(142)120-30-15-24-77(120)94(140)116-84/h6-13,16-22,29,42-44,53,65-77,84,101-103,122H,5,14-15,23-28,30-41,45-52H2,1-4H3,(H2,99,124)(H,104,131)(H,105,123)(H,106,125)(H,107,138)(H,108,135)(H,109,136)(H,110,132)(H,111,139)(H,112,141)(H,113,137)(H,114,133)(H,115,134)(H,116,140)(H,129,130)(H,144,145)/t53-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77-,84-/m0/s1
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| InChIKey |
IAQDZMOCCDNBMH-MUHDOTNVSA-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