General Information of the Compound
| Compound ID |
CP0578484
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| Compound Name |
(5R,8S,11S,14S,17S,20R)-14-[(4-hydroxyphenyl)methyl]-8-methyl-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-20-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxylic acid
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| Structure |
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| Formula |
C42H60N8O9S2
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| Molecular Weight |
885.123
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C42H60N8O9S2/c1-23(2)16-31-38(54)44-25(5)36(52)50-35(42(58)59)22-61-20-28-9-6-8-27(45-28)19-60-21-34(49-37(53)30-10-7-15-43-30)41(57)47-32(17-24(3)4)39(55)48-33(40(56)46-31)18-26-11-13-29(51)14-12-26/h6,8-9,11-14,23-25,30-35,43,51H,7,10,15-22H2,1-5H3,(H,44,54)(H,46,56)(H,47,57)(H,48,55)(H,49,53)(H,50,52)(H,58,59)/t25-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
METYKGYVFSESFD-PTQLHCGHSA-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