General Information of the Compound
| Compound ID |
CP0579522
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-24,30-bis(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-12-(naphthalen-2-ylmethyl)-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 |
C102H133N23O22S4
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| Molecular Weight |
2161.593
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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](CCCCN)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](Cc2ccc3ccccc3c2)NC1=O)C(O)=O
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| InChI |
InChI=1S/C102H133N23O22S4/c1-5-58(2)88-99(143)116-72(43-60-28-29-61-18-6-7-19-62(61)42-60)92(136)119-80(102(146)147)54-151-41-33-87(132)123-56-121-55-122(57-123)86(131)32-40-150-53-79(109-59(3)127)101(145)125-37-16-26-81(125)97(141)115-74(46-65-20-13-15-35-105-65)89(133)108-50-84(129)110-78(52-149-39-31-85(121)130)96(140)112-71(30-38-148-4)91(135)111-70(25-12-14-34-103)90(134)114-75(47-83(104)128)94(138)113-73(44-63-48-106-68-23-10-8-21-66(63)68)93(137)118-77(51-126)95(139)117-76(45-64-49-107-69-24-11-9-22-67(64)69)100(144)124-36-17-27-82(124)98(142)120-88/h6-11,13,15,18-24,28-29,35,42,48-49,58,70-82,88,106-107,126H,5,12,14,16-17,25-27,30-34,36-41,43-47,50-57,103H2,1-4H3,(H2,104,128)(H,108,133)(H,109,127)(H,110,129)(H,111,135)(H,112,140)(H,113,138)(H,114,134)(H,115,141)(H,116,143)(H,117,139)(H,118,137)(H,119,136)(H,120,142)(H,146,147)/t58-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1
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| InChIKey |
SCEHDQPAELRETH-INDKGIEWSA-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