General Information of the Compound
| Compound ID |
CP0422572
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| Compound Name |
(3R)-3-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-6-pent-4-enyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanenitrile
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| Structure |
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| Formula |
C28H45NO2
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| Molecular Weight |
427.673
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| Canonical SMILES |
C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(CCCC=C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C28H45NO2/c1-5-6-7-13-28(31)18-21-23-9-8-22(19(2)12-16-29)26(23,3)15-11-24(21)27(4)14-10-20(30)17-25(27)28/h5,19-25,30-31H,1,6-15,17-18H2,2-4H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
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| InChIKey |
KZWSODRCEGYKIW-HHZNOXSWSA-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