General Information of the Compound
| Compound ID |
CP0544590
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C96H122N12O26S4
|
||||||||||||||||||
| Molecular Weight |
1988.358
|
||||||||||||||||||
| Canonical SMILES |
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](N)Cc5ccccc5)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C96H122N12O26S4/c1-51-69(45-96(125)79(132-88(121)57-29-19-14-20-30-57)77-94(9,78(112)75(127-11)72(51)93(96,7)8)70(126-10)44-71-95(77,50-129-71)133-53(3)110)130-89(122)76(74(56-27-17-13-18-28-56)108-90(123)134-92(4,5)6)131-91(124)128-39-40-135-136-47-66(80(99)113)104-86(119)68-49-138-137-48-67(105-81(114)61(98)41-54-25-15-12-16-26-54)85(118)102-64(42-55-34-36-59(111)37-35-55)83(116)103-65(43-58-46-100-62-32-22-21-31-60(58)62)84(117)101-63(33-23-24-38-97)82(115)107-73(52(2)109)87(120)106-68/h12-22,25-32,34-37,46,52,61,63-71,73-77,79,100,109,111,125H,23-24,33,38-45,47-50,97-98H2,1-11H3,(H2,99,113)(H,101,117)(H,102,118)(H,103,116)(H,104,119)(H,105,114)(H,106,120)(H,107,115)(H,108,123)/t52-,61-,63+,64+,65-,66+,67+,68+,69+,70+,71-,73+,74+,75-,76-,77+,79+,94-,95+,96-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WGQSYFCEHXEPSG-BOZVYBBPSA-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 | |||||||||||||||||||
| ChEMBL 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