General Information of the Compound
| Compound ID |
CP0579581
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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]-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(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-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 |
C93H129N23O23S4
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| Molecular Weight |
2065.461
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](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](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C93H129N23O23S4/c1-6-51(2)78-90(135)107-64(38-55-42-98-60-21-10-8-19-58(55)60)84(129)109-70(93(138)139)47-143-36-28-77(124)114-49-112-48-113(50-114)76(123)27-35-142-46-69(100-53(4)119)91(136)115-31-15-23-71(115)88(133)106-65(39-56-17-12-14-30-96-56)80(125)99-43-74(121)101-68(45-141-34-26-75(112)122)87(132)103-62(25-33-140-5)82(127)102-61(22-11-13-29-94)81(126)105-66(40-73(95)120)85(130)104-63(37-54-41-97-59-20-9-7-18-57(54)59)83(128)108-67(44-117)86(131)111-79(52(3)118)92(137)116-32-16-24-72(116)89(134)110-78/h7-10,12,14,17-21,30,41-42,51-52,61-72,78-79,97-98,117-118H,6,11,13,15-16,22-29,31-40,43-50,94H2,1-5H3,(H2,95,120)(H,99,125)(H,100,119)(H,101,121)(H,102,127)(H,103,132)(H,104,130)(H,105,126)(H,106,133)(H,107,135)(H,108,128)(H,109,129)(H,110,134)(H,111,131)(H,138,139)/t51-,52+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,78-,79-/m0/s1
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| InChIKey |
JIQYOFJVNTXSCE-BGZGFNEWSA-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