General Information of the Compound
Compound ID |
CP0545568
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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)-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylpropyl)-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 |
C102H135N23O22S3
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Molecular Weight |
2131.542
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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](CC(C)C)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)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/C102H135N23O22S3/c1-6-58(4)88-99(143)116-74(43-62-47-106-68-26-14-11-23-65(62)68)93(137)119-80(102(146)147)53-150-39-33-87(132)123-55-121-54-122(56-123)86(131)32-38-149-52-79(109-59(5)127)101(145)125-36-18-29-81(125)97(141)115-72(41-60-20-8-7-9-21-60)89(133)108-49-84(129)110-78(51-148-37-31-85(121)130)96(140)112-71(40-57(2)3)91(135)111-70(28-16-17-34-103)90(134)114-75(45-83(104)128)94(138)113-73(42-61-46-105-67-25-13-10-22-64(61)67)92(136)118-77(50-126)95(139)117-76(44-63-48-107-69-27-15-12-24-66(63)69)100(144)124-35-19-30-82(124)98(142)120-88/h7-15,20-27,46-48,57-58,70-82,88,105-107,126H,6,16-19,28-45,49-56,103H2,1-5H3,(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,118,136)(H,119,137)(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 |
HKSNLMPDPQVSDT-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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PubChem ID |
Map of Molecular Bioactivity Related to the Compound
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