General Information of the Compound
| Compound ID |
CP0579505
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| Compound Name |
(9R,12S,15S,21S,27S,30S,33S,36S,39S,42S,45R,48R,51S,54S,60S)-60-acetamido-39-(4-carbamimidamidobutyl)-36,48-bis(carboxymethyl)-17-hydroxy-27-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-12,33-bis(1H-indol-3-ylmethyl)-42-(2-methylsulfanylethyl)-51-(naphthalen-1-ylmethyl)-4,11,14,20,26,29,32,35,38,41,44,47,50,53,59,65,68-heptadecaoxo-7,62,71-trithia-1,3,10,13,19,25,28,31,34,37,40,43,46,49,52,58,66-heptadecazahexacyclo[43.22.5.13,66.015,19.021,25.054,58]triheptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C100H131N23O27S4
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| Molecular Weight |
2215.55
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| Canonical SMILES |
CSCC[C@@H]1NC(=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](Cc3cccc4ccccc34)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(N)=N)NC1=O)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C100H131N23O27S4/c1-53(125)84-98(148)122-32-14-25-77(122)97(147)123-45-59(127)40-78(123)95(145)113-69(39-58-44-105-64-22-9-7-20-62(58)64)89(139)116-75(99(149)150)49-154-36-29-81(130)120-51-118-50-119(52-120)80(129)28-35-153-48-74(106-54(2)126)96(146)121-31-13-24-76(121)94(144)112-67(37-56-17-12-16-55-15-4-5-18-60(55)56)87(137)111-71(42-83(133)134)91(141)115-73(47-152-34-27-79(118)128)93(143)108-66(26-33-151-3)86(136)107-65(23-10-11-30-103-100(101)102)85(135)110-70(41-82(131)132)90(140)109-68(88(138)114-72(46-124)92(142)117-84)38-57-43-104-63-21-8-6-19-61(57)63/h4-9,12,15-22,43-44,53,59,65-78,84,104-105,124-125,127H,10-11,13-14,23-42,45-52H2,1-3H3,(H,106,126)(H,107,136)(H,108,143)(H,109,140)(H,110,135)(H,111,137)(H,112,144)(H,113,145)(H,114,138)(H,115,141)(H,116,139)(H,117,142)(H,131,132)(H,133,134)(H,149,150)(H4,101,102,103)/t53-,59?,65+,66+,67+,68+,69+,70+,71-,72+,73+,74-,75+,76+,77+,78+,84+/m1/s1
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| InChIKey |
AOGSPKZQKPEVCB-QKVRSOQVSA-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