General Information of the Compound
| Compound ID |
CP0576081
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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]-39-(2,2-dimethylpropyl)-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-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 |
C103H137N23O22S3
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| Molecular Weight |
2145.569
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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)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/C103H137N23O22S3/c1-7-58(2)88-99(144)116-73(43-62-48-107-68-27-15-12-24-65(62)68)92(137)120-80(102(147)148)54-151-40-34-87(133)124-56-122-55-123(57-124)86(132)33-39-150-53-79(110-59(3)128)101(146)126-37-19-30-81(126)97(142)115-71(41-60-21-9-8-10-22-60)89(134)109-50-84(130)111-78(52-149-38-32-85(122)131)96(141)118-76(46-103(4,5)6)94(139)112-70(29-17-18-35-104)90(135)114-74(45-83(105)129)93(138)113-72(42-61-47-106-67-26-14-11-23-64(61)67)91(136)119-77(51-127)95(140)117-75(44-63-49-108-69-28-16-13-25-66(63)69)100(145)125-36-20-31-82(125)98(143)121-88/h8-16,21-28,47-49,58,70-82,88,106-108,127H,7,17-20,29-46,50-57,104H2,1-6H3,(H2,105,129)(H,109,134)(H,110,128)(H,111,130)(H,112,139)(H,113,138)(H,114,135)(H,115,142)(H,116,144)(H,117,140)(H,118,141)(H,119,136)(H,120,137)(H,121,143)(H,147,148)/t58-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1
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| InChIKey |
AWSMBFNZGVAYFC-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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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