General Information of the Compound
| Compound ID |
CP0558150
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| Compound Name |
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propyldisulfanyl]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
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| Structure |
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| Formula |
C100H131N11O26S4
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| Molecular Weight |
2031.467
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| 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)OCCSSCCCN[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C
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| InChI |
InChI=1S/C100H131N11O26S4/c1-56-74(50-100(128)84(135-92(124)63-36-23-16-24-37-63)82-98(10,83(116)80(130-12)77(56)97(100,8)9)75(129-11)49-76-99(82,55-132-76)136-59(4)115)133-93(125)81(79(62-34-21-15-22-35-62)111-94(126)137-96(5,6)7)134-95(127)131-43-45-139-138-44-29-42-102-68(46-60-30-17-13-18-31-60)86(118)108-72-53-140-141-54-73(90(122)107-71(52-112)57(2)113)109-91(123)78(58(3)114)110-85(117)67(40-27-28-41-101)104-88(120)70(48-64-51-103-66-39-26-25-38-65(64)66)106-87(119)69(105-89(72)121)47-61-32-19-14-20-33-61/h13-26,30-39,51,57-58,67-76,78-82,84,102-103,112-114,128H,27-29,40-50,52-55,101H2,1-12H3,(H,104,120)(H,105,121)(H,106,119)(H,107,122)(H,108,118)(H,109,123)(H,110,117)(H,111,126)/t57-,58-,67+,68-,69+,70-,71-,72+,73+,74+,75+,76-,78+,79+,80-,81-,82+,84+,98-,99+,100-/m1/s1
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| InChIKey |
HEORQHUOHWUBDB-QJAIGIIWSA-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