General Information of the Compound
| Compound ID |
CP0891937
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| Compound Name |
2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-27-hydroxy-20-(4-hydroxy-3-nitrobenzyl)-3-((R)-1-hydroxyethyl)-1,4,12,15,18,21,24-heptaoxohexacosahydropyrrolo[2,1-j][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-14-yl)acetic acid
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| Structure |
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| Formula |
C32H44N10O15S2
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| Molecular Weight |
872.893
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C32H44N10O15S2/c1-13(43)26-32(55)39-19(27(34)50)12-59-58-11-16(33)28(51)38-18(7-25(48)49)30(53)35-8-23(46)37-17(4-14-2-3-22(45)20(5-14)42(56)57)29(52)36-9-24(47)41-10-15(44)6-21(41)31(54)40-26/h2-3,5,13,15-19,21,26,43-45H,4,6-12,33H2,1H3,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,51)(H,39,55)(H,40,54)(H,48,49)/t13-,15-,16+,17+,18-,19+,21+,26+/m1/s1
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| InChIKey |
XPSJDORWCXYOCD-VGNCRAAPSA-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