General Information of the Compound
| Compound ID |
CP0284851
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| Compound Name |
(4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-5-(2-{4-[(10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-5-oxo-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-17-yl]-2-methylphenoxy}ethoxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
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| Structure |
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| Formula |
C54H74O8
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| Molecular Weight |
851.178
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(OCCO[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@H]2[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@H]32)c(C)c1
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| InChI |
InChI=1S/C54H74O8/c1-7-20-54(60)22-19-42-39-12-9-34-26-36(55)11-13-38(34)49(39)40(30-52(42,54)5)33-10-16-46(32(3)25-33)62-24-23-61-37-18-21-51(4)35(27-37)28-45(56)50-43-15-14-41(31(2)8-17-48(58)59)53(43,6)47(57)29-44(50)51/h10,16,25-26,31,35,37,39-45,47,50,56-57,60H,8-9,11-15,17-19,21-24,27-30H2,1-6H3,(H,58,59)/t31-,35+,37+,39+,40-,41-,42+,43+,44+,45-,47+,50+,51+,52+,53-,54+/m1/s1
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| InChIKey |
RGIOXPYENCJVNF-WQGUDYGMSA-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