General Information of the Compound
| Compound ID |
CP0580224
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-33-(carboxymethyl)-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 |
C100H131N23O23S4
|
||||||||||||||||||
| Molecular Weight |
2151.554
|
||||||||||||||||||
| 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(O)=O)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C100H131N23O23S4/c1-5-56(2)86-97(142)114-71(41-59-46-104-66-23-10-7-20-63(59)66)91(136)117-78(100(145)146)52-150-39-31-84(129)121-54-119-53-120(55-121)83(128)30-38-149-51-77(107-57(3)125)99(144)123-35-16-26-79(123)95(140)113-72(43-61-18-13-15-33-102-61)87(132)106-48-81(126)108-76(50-148-37-29-82(119)127)94(139)110-69(28-36-147-4)89(134)109-68(25-12-14-32-101)88(133)112-73(44-85(130)131)92(137)111-70(40-58-45-103-65-22-9-6-19-62(58)65)90(135)116-75(49-124)93(138)115-74(42-60-47-105-67-24-11-8-21-64(60)67)98(143)122-34-17-27-80(122)96(141)118-86/h6-11,13,15,18-24,33,45-47,56,68-80,86,103-105,124H,5,12,14,16-17,25-32,34-44,48-55,101H2,1-4H3,(H,106,132)(H,107,125)(H,108,126)(H,109,134)(H,110,139)(H,111,137)(H,112,133)(H,113,140)(H,114,142)(H,115,138)(H,116,135)(H,117,136)(H,118,141)(H,130,131)(H,145,146)/t56-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,86-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RJIZZDCQTMNCNO-UVNNSYGWSA-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