General Information of the Compound
| Compound ID |
CP0579531
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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)-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-33-(1H-imidazol-4-ylmethyl)-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-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 |
C102H133N25O21S4
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| Molecular Weight |
2173.608
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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](Cc2c[nH]cn2)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
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| InChI |
InChI=1S/C102H133N25O21S4/c1-5-58(2)88-99(144)118-74(41-61-46-107-69-23-10-7-20-66(61)69)93(138)121-81(102(147)148)53-152-39-31-87(133)125-56-123-55-124(57-125)86(132)30-38-151-52-80(111-59(3)129)101(146)127-35-16-26-82(127)97(142)117-75(43-63-18-13-15-33-105-63)89(134)109-49-84(130)112-79(51-150-37-29-85(123)131)96(141)114-72(28-36-149-4)91(136)113-71(25-12-14-32-103)90(135)116-76(44-64-48-104-54-110-64)94(139)115-73(40-60-45-106-68-22-9-6-19-65(60)68)92(137)120-78(50-128)95(140)119-77(42-62-47-108-70-24-11-8-21-67(62)70)100(145)126-34-17-27-83(126)98(143)122-88/h6-11,13,15,18-24,33,45-48,54,58,71-83,88,106-108,128H,5,12,14,16-17,25-32,34-44,49-53,55-57,103H2,1-4H3,(H,104,110)(H,109,134)(H,111,129)(H,112,130)(H,113,136)(H,114,141)(H,115,139)(H,116,135)(H,117,142)(H,118,144)(H,119,140)(H,120,137)(H,121,138)(H,122,143)(H,147,148)/t58-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,88-/m0/s1
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| InChIKey |
RCPNNVHHFYWXPV-OETMAGGDSA-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