General Information of the Compound
| Compound ID |
CP0578395
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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-(3-methylbutyl)-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](CCC(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/c1-6-59(4)89-100(144)117-75(44-63-48-107-69-26-14-11-23-66(63)69)94(138)120-81(103(147)148)54-151-41-35-88(133)124-56-122-55-123(57-124)87(132)34-40-150-53-80(110-60(5)128)102(146)126-38-18-29-82(126)98(142)116-73(42-61-20-8-7-9-21-61)90(134)109-50-85(130)111-79(52-149-39-33-86(122)131)97(141)113-72(32-31-58(2)3)92(136)112-71(28-16-17-36-104)91(135)115-76(46-84(105)129)95(139)114-74(43-62-47-106-68-25-13-10-22-65(62)68)93(137)119-78(51-127)96(140)118-77(45-64-49-108-70-27-15-12-24-67(64)70)101(145)125-37-19-30-83(125)99(143)121-89/h7-15,20-27,47-49,58-59,71-83,89,106-108,127H,6,16-19,28-46,50-57,104H2,1-5H3,(H2,105,129)(H,109,134)(H,110,128)(H,111,130)(H,112,136)(H,113,141)(H,114,139)(H,115,135)(H,116,142)(H,117,144)(H,118,140)(H,119,137)(H,120,138)(H,121,143)(H,147,148)/t59-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,89-/m0/s1
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| InChIKey |
KFSVDRRTGTUFGD-HJXGUVRSSA-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