General Information of the Compound
| Compound ID |
CP0576078
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-48-benzyl-15-[(2S)-butan-2-yl]-45-(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-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 |
C103H135N23O24S4
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| Molecular Weight |
2207.618
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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](Cc3ccccc3)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
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| InChI |
InChI=1S/C103H135N23O24S4/c1-5-57(2)88-100(146)116-73(43-61-48-107-67-25-13-10-22-64(61)67)93(139)120-80(103(149)150)53-154-40-33-86(132)124-55-122-54-123(56-124)85(131)32-39-153-52-79(109-58(3)128)102(148)126-36-17-28-81(126)98(144)115-71(41-59-19-7-6-8-20-59)91(137)114-75(46-87(133)134)95(141)119-78(51-152-38-31-84(122)130)97(143)111-70(30-37-151-4)90(136)110-69(27-15-16-34-104)89(135)113-74(45-83(105)129)94(140)112-72(42-60-47-106-66-24-12-9-21-63(60)66)92(138)118-77(50-127)96(142)117-76(44-62-49-108-68-26-14-11-23-65(62)68)101(147)125-35-18-29-82(125)99(145)121-88/h6-14,19-26,47-49,57,69-82,88,106-108,127H,5,15-18,27-46,50-56,104H2,1-4H3,(H2,105,129)(H,109,128)(H,110,136)(H,111,143)(H,112,140)(H,113,135)(H,114,137)(H,115,144)(H,116,146)(H,117,142)(H,118,138)(H,119,141)(H,120,139)(H,121,145)(H,133,134)(H,149,150)/t57-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1
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| InChIKey |
XSGYTQYCETWUFS-PDMMKZSWSA-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