General Information of the Compound
| Compound ID |
CP0497200
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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]-2,6-dimethylphenoxy}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 |
C55H76O8
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| Molecular Weight |
865.205
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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)c1cc(C)c(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/C55H76O8/c1-8-19-55(61)21-18-43-40-12-10-34-26-37(56)11-13-39(34)49(40)41(30-53(43,55)6)35-24-32(3)51(33(4)25-35)63-23-22-62-38-17-20-52(5)36(27-38)28-46(57)50-44-15-14-42(31(2)9-16-48(59)60)54(44,7)47(58)29-45(50)52/h24-26,31,36,38,40-47,50,57-58,61H,9-18,20-23,27-30H2,1-7H3,(H,59,60)/t31-,36+,38+,40+,41-,42-,43+,44+,45+,46-,47+,50+,52+,53+,54-,55+/m1/s1
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| InChIKey |
UNRNWESLBPFXDF-BJTBHSHTSA-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