General Information of the Compound
| Compound ID |
CP0571340
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| Compound Name |
(9R,12S,15S,18S,20S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-20-hydroxy-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(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 |
C96H133N25O26S4
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| Molecular Weight |
2181.537
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)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)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C96H133N25O26S4/c1-6-50(2)79-92(143)111-64(35-54-41-103-60-20-10-8-18-58(54)60)84(135)114-71(95(146)147)46-151-33-26-77(129)119-48-117-47-118(49-119)76(128)25-32-150-45-70(104-52(4)124)93(144)120-29-15-22-72(120)90(141)110-65(36-55-16-11-13-27-100-55)85(136)109-67(39-78(130)131)87(138)113-69(44-149-31-24-75(117)127)89(140)106-62(23-30-148-5)82(133)105-61(21-12-14-28-101-96(98)99)81(132)108-66(38-74(97)126)86(137)107-63(34-53-40-102-59-19-9-7-17-57(53)59)83(134)112-68(43-122)88(139)116-80(51(3)123)94(145)121-42-56(125)37-73(121)91(142)115-79/h7-11,13,16-20,27,40-41,50-51,56,61-73,79-80,102-103,122-123,125H,6,12,14-15,21-26,28-39,42-49H2,1-5H3,(H2,97,126)(H,104,124)(H,105,133)(H,106,140)(H,107,137)(H,108,132)(H,109,136)(H,110,141)(H,111,143)(H,112,134)(H,113,138)(H,114,135)(H,115,142)(H,116,139)(H,130,131)(H,146,147)(H4,98,99,101)/t50-,51+,56-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,79-,80-/m0/s1
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| InChIKey |
FPHJRNDXJSBCLW-GYHBVHSQSA-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