General Information of the Compound
| Compound ID |
CP0145779
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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-3,4,10,13-tetrahydroxy-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 |
C53H88FN3O12
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| Molecular Weight |
978.294
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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/C53H88FN3O12/c1-14-40-52(11,66)44(62)33(7)57(27-28(2)25-51(10,65)45(31(5)42(60)32(6)47(64)68-40)69-48-43(61)38(56(12)13)23-30(4)67-48)21-15-20-55-46(63)41-29(3)22-37-36-17-16-34-24-35(58)18-19-50(34,9)53(36,54)39(59)26-49(37,41)8/h18-19,24,28-33,36-45,48,59-62,65-66H,14-17,20-23,25-27H2,1-13H3,(H,55,63)/t28-,29-,30-,31+,32-,33-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-,48+,49+,50+,51-,52-,53+/m1/s1
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| InChIKey |
YKYOTYALBAOVGN-BSQMPCMFSA-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