General Information of the Compound
| Compound ID |
CP0511225
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| Compound Name |
2-[(6aR,9R,10aR)-3-(1-adamantyl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetonitrile
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| Structure |
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| Formula |
C27H35NO2
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| Molecular Weight |
405.582
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| Canonical SMILES |
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C27H35NO2/c1-26(2)22-4-3-16(5-6-28)10-21(22)25-23(29)11-20(12-24(25)30-26)27-13-17-7-18(14-27)9-19(8-17)15-27/h11-12,16-19,21-22,29H,3-5,7-10,13-15H2,1-2H3/t16-,17?,18?,19?,21+,22+,27?/m0/s1
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| InChIKey |
XZSBFLQCDJGENX-LBQFLQTFSA-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