General Information of the Compound
| Compound ID |
CP0579579
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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-methylsulfonylethyl)-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 |
C101H133N23O24S4
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| Molecular Weight |
2181.58
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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](CCS(C)(=O)=O)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/C101H133N23O24S4/c1-5-57(2)87-98(142)115-73(43-61-47-105-67-25-13-10-22-64(61)67)92(136)118-79(101(145)146)53-151-39-32-86(131)122-55-120-54-121(56-122)85(130)31-38-150-52-78(108-58(3)126)100(144)124-36-17-28-80(124)96(140)114-71(41-59-19-7-6-8-20-59)88(132)107-49-83(128)109-77(51-149-37-30-84(120)129)95(139)111-70(33-40-152(4,147)148)90(134)110-69(27-15-16-34-102)89(133)113-74(45-82(103)127)93(137)112-72(42-60-46-104-66-24-12-9-21-63(60)66)91(135)117-76(50-125)94(138)116-75(44-62-48-106-68-26-14-11-23-65(62)68)99(143)123-35-18-29-81(123)97(141)119-87/h6-14,19-26,46-48,57,69-81,87,104-106,125H,5,15-18,27-45,49-56,102H2,1-4H3,(H2,103,127)(H,107,132)(H,108,126)(H,109,128)(H,110,134)(H,111,139)(H,112,137)(H,113,133)(H,114,140)(H,115,142)(H,116,138)(H,117,135)(H,118,136)(H,119,141)(H,145,146)/t57-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,87-/m0/s1
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| InChIKey |
PCZUSIPJRVDHKJ-OIINQCNKSA-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