General Information of the Compound
| Compound ID |
CP0520996
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| Compound Name |
3-[(9R,12S,15S,18S,21S,24S,27R,30S,33S,39S,42S,45R)-33-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-45-[[(2S)-2-aminopropanoyl]amino]-21,42-bis[(4-hydroxyphenyl)methyl]-24-methyl-18-(2-methylsulfanylethyl)-4,11,14,17,20,23,26,29,32,35,38,41,44,50,53-pentadecaoxo-12,39-di(propan-2-yl)-7,47,56-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,51-pentadecazatricyclo[25.25.5.13,51]octapentacontan-30-yl]propanoic acid
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| Structure |
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| Formula |
C80H121N21O23S4
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| Molecular Weight |
1873.24
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C80H121N21O23S4/c1-41(2)65-79(123)85-34-60(105)88-50(11-9-10-26-81)70(114)89-51(20-21-64(109)110)71(115)95-56-35-126-28-23-61(106)99-38-100(40-101(39-99)63(108)25-30-128-37-58(94-68(112)43(5)82)78(122)92-54(74(118)97-65)32-47-14-18-49(103)19-15-47)62(107)24-29-127-36-57(76(120)86-44(6)67(84)111)96-80(124)66(42(3)4)98-75(119)55(33-59(83)104)93-72(116)52(22-27-125-8)90-73(117)53(31-46-12-16-48(102)17-13-46)91-69(113)45(7)87-77(56)121/h12-19,41-45,50-58,65-66,102-103H,9-11,20-40,81-82H2,1-8H3,(H2,83,104)(H2,84,111)(H,85,123)(H,86,120)(H,87,121)(H,88,105)(H,89,114)(H,90,117)(H,91,113)(H,92,122)(H,93,116)(H,94,112)(H,95,115)(H,96,124)(H,97,118)(H,98,119)(H,109,110)/t43-,44-,45-,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-,66-/m0/s1
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| InChIKey |
XBODMELLTPLXAP-WSPRUDPQSA-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