General Information of the Compound
| Compound ID |
CP0579530
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,53R,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-48-benzyl-15-[(2S)-butan-2-yl]-53-hydroxy-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 |
C101H133N23O23S4
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| Molecular Weight |
2165.581
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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)N3C[C@H](O)C[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/C101H133N23O23S4/c1-5-56(2)87-98(143)115-73(40-60-45-105-67-24-13-10-21-64(60)67)92(137)118-79(101(146)147)52-151-37-31-86(132)122-54-120-53-121(55-122)85(131)30-36-150-51-78(108-57(3)126)100(145)124-48-62(127)42-81(124)97(142)114-71(38-58-18-7-6-8-19-58)88(133)107-47-83(129)109-77(50-149-35-29-84(120)130)95(140)111-70(28-34-148-4)90(135)110-69(26-15-16-32-102)89(134)113-74(43-82(103)128)93(138)112-72(39-59-44-104-66-23-12-9-20-63(59)66)91(136)117-76(49-125)94(139)116-75(41-61-46-106-68-25-14-11-22-65(61)68)99(144)123-33-17-27-80(123)96(141)119-87/h6-14,18-25,44-46,56,62,69-81,87,104-106,125,127H,5,15-17,26-43,47-55,102H2,1-4H3,(H2,103,128)(H,107,133)(H,108,126)(H,109,129)(H,110,135)(H,111,140)(H,112,138)(H,113,134)(H,114,142)(H,115,143)(H,116,139)(H,117,136)(H,118,137)(H,119,141)(H,146,147)/t56-,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,87-/m0/s1
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| InChIKey |
JSKKFWFNLXTZGY-LCVOISBMSA-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