General Information of the Compound
| Compound ID |
CP0396926
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| Compound Name |
(9R,12S,18S,21S,27S,30S,33R,36S,39S,42S,45S,48S,51R)-45-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-42-(3-amino-3-oxopropyl)-9-[[(2S)-2-aminopropanoyl]amino]-21-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-30,36-dimethyl-48-(2-methylpropyl)-4,10,13,19,22,28,31,34,37,40,43,46,49,56,59-pentadecaoxo-39-propan-2-yl-7,53,62-trithia-1,3,11,14,20,23,29,32,35,38,41,44,47,50,57-pentadecazapentacyclo[31.25.5.13,57.014,18.023,27]tetrahexacontane-51-carboxamide
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| Structure |
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| Formula |
C70H113N21O22S3
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| Molecular Weight |
1697
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC1=O)C(=O)N[C@@H](C)C(N)=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)C(C)C
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| InChI |
InChI=1S/C70H113N21O22S3/c1-33(2)24-41-61(104)84-45(63(106)75-36(6)56(74)99)28-115-22-17-52(97)88-30-87-31-89(32-88)53(98)18-23-116-29-46(82-57(100)35(5)71)65(108)81-43(26-92)69(112)90-19-10-13-48(90)67(110)86-55(39(9)93)70(113)91-20-11-12-47(91)66(109)77-37(7)58(101)83-44(27-114-21-16-51(87)96)64(107)76-38(8)59(102)85-54(34(3)4)68(111)78-40(14-15-49(72)94)60(103)80-42(25-50(73)95)62(105)79-41/h33-48,54-55,92-93H,10-32,71H2,1-9H3,(H2,72,94)(H2,73,95)(H2,74,99)(H,75,106)(H,76,107)(H,77,109)(H,78,111)(H,79,105)(H,80,103)(H,81,108)(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,110)/t35-,36-,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-,54-,55-/m0/s1
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| InChIKey |
CSMFTCBNWRPLFE-QFGBYBSMSA-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