General Information of the Compound
| Compound ID |
CP0487556
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| Compound Name |
(3R)-3-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-6-prop-2-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 |
C26H41NO2
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| Molecular Weight |
399.619
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| Canonical SMILES |
C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(CC=C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C26H41NO2/c1-5-11-26(29)16-19-21-7-6-20(17(2)10-14-27)24(21,3)13-9-22(19)25(4)12-8-18(28)15-23(25)26/h5,17-23,28-29H,1,6-13,15-16H2,2-4H3/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-/m1/s1
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| InChIKey |
MYRXYZZZJZBCJS-NIRYUCEDSA-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