General Information of the Compound
| Compound ID |
CP0579854
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-[(2R)-butan-2-yl]-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C102H135N23O22S3
|
||||||||||||||||||
| Molecular Weight |
2131.542
|
||||||||||||||||||
| 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](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)[C@H](C)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C102H135N23O22S3/c1-6-57(3)87-98(142)111-70(29-17-18-35-103)90(134)113-74(45-82(104)128)93(137)112-72(42-61-46-105-67-26-14-11-23-64(61)67)91(135)117-76(50-126)94(138)116-75(44-63-48-107-69-28-16-13-25-66(63)69)100(144)124-36-20-31-81(124)97(141)120-88(58(4)7-2)99(143)115-73(43-62-47-106-68-27-15-12-24-65(62)68)92(136)118-79(102(146)147)53-150-40-34-86(132)123-55-121-54-122(56-123)85(131)33-39-149-52-78(109-59(5)127)101(145)125-37-19-30-80(125)96(140)114-71(41-60-21-9-8-10-22-60)89(133)108-49-83(129)110-77(95(139)119-87)51-148-38-32-84(121)130/h8-16,21-28,46-48,57-58,70-81,87-88,105-107,126H,6-7,17-20,29-45,49-56,103H2,1-5H3,(H2,104,128)(H,108,133)(H,109,127)(H,110,129)(H,111,142)(H,112,137)(H,113,134)(H,114,140)(H,115,143)(H,116,138)(H,117,135)(H,118,136)(H,119,139)(H,120,141)(H,146,147)/t57-,58+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,87+,88+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QYPBXKZFYSYCGY-LDWPKVHFSA-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