General Information of the Compound
| Compound ID |
CP0145786
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| Compound Name |
(6S,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]-6,9-difluoro-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 |
C61H101F2N3O15
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| Molecular Weight |
1154.481
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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]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/C61H101F2N3O15/c1-17-45-60(13,75)50(70)36(7)66(22-18-21-64-53(72)47-32(3)23-39-40-26-42(62)41-25-38(67)19-20-57(41,10)61(40,63)44(68)28-56(39,47)9)30-31(2)27-58(11,74)52(81-55-48(69)43(65(14)15)24-33(4)77-55)34(5)49(35(6)54(73)79-45)80-46-29-59(12,76-16)51(71)37(8)78-46/h19-20,25,31-37,39-40,42-52,55,68-71,74-75H,17-18,21-24,26-30H2,1-16H3,(H,64,72)/t31-,32-,33-,34+,35-,36-,37+,39+,40+,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 |
OOSLCLQKOPVTMB-KZAPZTGXSA-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