General Information of the Compound
| Compound ID |
CP0228405
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| Compound Name |
(8S,9S,10R,11S,13S,14S,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]-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C60H103N3O16
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| Molecular Weight |
1122.489
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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)CC[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/C60H103N3O16/c1-16-44-59(12,72)49(67)36(6)63(25-17-24-61-54(70)60(73)23-21-41-40-19-18-38-27-39(64)20-22-55(38,8)46(40)43(65)29-56(41,60)9)31-32(2)28-57(10,71)51(79-53-47(66)42(62(13)14)26-33(3)75-53)34(4)48(35(5)52(69)77-44)78-45-30-58(11,74-15)50(68)37(7)76-45/h27,32-37,40-51,53,65-68,71-73H,16-26,28-31H2,1-15H3,(H,61,70)/t32-,33-,34+,35-,36-,37+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,53+,55+,56+,57-,58-,59-,60+/m1/s1
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| InChIKey |
BNNASEDGPWHTHE-KROHSLPISA-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