General Information of the Compound
| Compound ID |
CP0351157
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| Compound Name |
(8S,9R,10S,11S,13S,14S,16R,17S)-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]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C61H102FN3O15
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| Molecular Weight |
1136.491
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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@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=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/C61H102FN3O15/c1-17-45-60(13,74)50(69)37(7)65(24-18-23-63-53(71)47-33(3)25-42-41-20-19-39-27-40(66)21-22-57(39,10)61(41,62)44(67)29-56(42,47)9)31-32(2)28-58(11,73)52(80-55-48(68)43(64(14)15)26-34(4)76-55)35(5)49(36(6)54(72)78-45)79-46-30-59(12,75-16)51(70)38(8)77-46/h21-22,27,32-38,41-52,55,67-70,73-74H,17-20,23-26,28-31H2,1-16H3,(H,63,71)/t32-,33-,34-,35+,36-,37-,38+,41+,42+,43+,44+,45-,46+,47-,48-,49+,50-,51+,52-,55+,56+,57+,58-,59-,60-,61+/m1/s1
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| InChIKey |
FXRLMRMXDKRAPG-NARDEVSZSA-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