General Information of the Compound
| Compound ID |
CP0145787
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| Compound Name |
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C61H101F2N3O16
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| Molecular Weight |
1170.48
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
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| InChI |
InChI=1S/C61H101F2N3O16/c1-17-45-59(13,75)49(70)36(7)66(22-18-21-64-54(73)61(76)32(3)23-39-40-26-42(62)41-25-38(67)19-20-55(41,9)60(40,63)44(68)28-56(39,61)10)30-31(2)27-57(11,74)51(82-53-47(69)43(65(14)15)24-33(4)78-53)34(5)48(35(6)52(72)80-45)81-46-29-58(12,77-16)50(71)37(8)79-46/h19-20,25,31-37,39-40,42-51,53,68-71,74-76H,17-18,21-24,26-30H2,1-16H3,(H,64,73)/t31-,32-,33-,34+,35-,36-,37+,39+,40+,42+,43+,44+,45-,46+,47-,48+,49-,50+,51-,53+,55+,56+,57-,58-,59-,60+,61+/m1/s1
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| InChIKey |
ZJMFQHSZHOIZKP-VKRQKYIYSA-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