General Information of the Compound
| Compound ID |
CP0863725
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| Compound Name |
(3R,6R,7S,8E,10S,11S,12E,14E,16S,18R,19R,20R,21S)-7-(N-{2-[2-(2-{N-[5-(5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uido-3-yl)pentanoyl]amino}ethoxy)ethoxy]ethyl}carbamoyloxy)-3,6,21-trihydroxy-6,10,12,16,20-pentamethyl-18,19-epoyxtrichosa-8,12,14-trien-11-olide
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| Structure |
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| Formula |
C51H79BF2N4O11
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| Molecular Weight |
973.018
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| Canonical SMILES |
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCOCCOCCNC(=O)CCCCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)CC[C@@H]1C
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| InChI |
InChI=1S/C51H79BF2N4O11/c1-9-43(60)38(7)49-44(67-49)29-33(2)13-12-14-34(3)48-35(4)17-20-45(51(8,64)22-21-41(59)32-47(62)69-48)68-50(63)56-24-26-66-28-27-65-25-23-55-46(61)16-11-10-15-39-18-19-40-31-42-36(5)30-37(6)57(42)52(53,54)58(39)40/h12-14,18-19,30-31,33,35,38,41,43-45,48-49,59-60,64H,9-11,15-17,20-29,32H2,1-8H3,(H,55,61)(H,56,63)/b13-12+,34-14+/t33-,35+,38-,41-,43+,44-,45+,48-,49-,51-/m1/s1
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| InChIKey |
TXKOBDKSOBOGPS-YOVBBAPFSA-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