General Information of the Compound
| Compound ID |
CP0839350
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| Compound Name |
(23S,25S)-20(R)-(1-phenylethyl-3-hydroxy-3-methyl-pyrrolidin-2-one-5-yl)methyl-9,10-secopregna-5(Z),7(E),10(19)-triene-1alpha,3beta-diol
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| Structure |
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| Formula |
C35H49NO4
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| Molecular Weight |
547.78
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| Canonical SMILES |
C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O
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| InChI |
InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31?,32+,34-,35+/m1/s1
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| InChIKey |
KMTLDHCLGFVLKS-NRGRBWIISA-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