General Information of the Compound
| Compound ID |
CP0230842
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| Compound Name |
(1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(5S)-6-(1-adamantyl)-5-hydroxyhexa-1,3-diynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
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| Structure |
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| Formula |
C35H46O3
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| Molecular Weight |
514.75
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| Canonical SMILES |
C[C@]12CCC\C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C35H46O3/c1-23-32(37)17-24(18-33(23)38)9-10-28-6-5-13-34(2)29(11-12-31(28)34)7-3-4-8-30(36)22-35-19-25-14-26(20-35)16-27(15-25)21-35/h9-10,25-27,29-33,36-38H,1,5-6,11-22H2,2H3/b28-10+/t25?,26?,27?,29-,30+,31-,32+,33+,34+,35?/m0/s1
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| InChIKey |
WXLRHTRHXMQDDM-YBQFBETBSA-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