General Information of the Compound
| Compound ID |
CP0270835
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| Compound Name |
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-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]-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
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| Structure |
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| Formula |
C53H87ClFN3O13
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| Molecular Weight |
1028.738
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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@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
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| InChI |
InChI=1S/C53H87ClFN3O13/c1-14-40-51(11,67)43(63)32(7)58(26-27(2)24-50(10,66)44(30(5)41(61)31(6)45(64)70-40)71-46-42(62)38(57(12)13)21-29(4)69-46)19-15-18-56-47(65)53(68)28(3)20-34-35-23-37(55)36-22-33(59)16-17-48(36,8)52(35,54)39(60)25-49(34,53)9/h16-17,22,27-32,34-35,37-44,46,60-63,66-68H,14-15,18-21,23-26H2,1-13H3,(H,56,65)/t27-,28-,29-,30+,31-,32-,34+,35+,37+,38+,39+,40-,41+,42-,43-,44-,46+,48+,49+,50-,51-,52+,53+/m1/s1
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| InChIKey |
JQEPLLKWJNPGOV-DQNHPMBPSA-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