General Information of the Compound
| Compound ID |
CP0579502
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-36-(4-acetamidobutyl)-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C102H134N24O23S4
|
||||||||||||||||||
| Molecular Weight |
2192.607
|
||||||||||||||||||
| 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](CCCCNC(C)=O)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C102H134N24O23S4/c1-6-57(2)88-99(145)117-73(42-61-47-107-68-24-11-8-21-65(61)68)93(139)120-80(102(148)149)53-153-40-32-87(134)124-55-122-54-123(56-124)86(133)31-39-152-52-79(110-59(4)129)101(147)126-36-17-27-81(126)97(143)116-74(44-63-19-13-15-34-105-63)89(135)109-49-84(131)111-78(51-151-38-30-85(122)132)96(142)113-71(29-37-150-5)91(137)112-70(26-14-16-33-104-58(3)128)90(136)115-75(45-83(103)130)94(140)114-72(41-60-46-106-67-23-10-7-20-64(60)67)92(138)119-77(50-127)95(141)118-76(43-62-48-108-69-25-12-9-22-66(62)69)100(146)125-35-18-28-82(125)98(144)121-88/h7-13,15,19-25,34,46-48,57,70-82,88,106-108,127H,6,14,16-18,26-33,35-45,49-56H2,1-5H3,(H2,103,130)(H,104,128)(H,109,135)(H,110,129)(H,111,131)(H,112,137)(H,113,142)(H,114,140)(H,115,136)(H,116,143)(H,117,145)(H,118,141)(H,119,138)(H,120,139)(H,121,144)(H,148,149)/t57-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VPMXETQQNSPNEU-XTOFEHJJSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound