General Information of the Compound
| Compound ID |
CP0145783
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| Compound Name |
(8S,9S,10R,11S,13S,14S,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]-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C60H103N3O15
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| Molecular Weight |
1106.49
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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]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
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| InChI |
InChI=1S/C60H103N3O15/c1-16-45-60(12,72)50(67)36(6)63(25-17-24-61-53(69)42-21-20-41-40-19-18-38-27-39(64)22-23-56(38,8)47(40)44(65)29-57(41,42)9)31-32(2)28-58(10,71)52(78-55-48(66)43(62(13)14)26-33(3)74-55)34(4)49(35(5)54(70)76-45)77-46-30-59(11,73-15)51(68)37(7)75-46/h27,32-37,40-52,55,65-68,71-72H,16-26,28-31H2,1-15H3,(H,61,69)/t32-,33-,34+,35-,36-,37+,40+,41+,42-,43+,44+,45-,46+,47-,48-,49+,50-,51+,52-,55+,56+,57+,58-,59-,60-/m1/s1
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| InChIKey |
MDBCVQICXHJJOT-OLWHXJRFSA-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