General Information of the Compound
| Compound ID |
CP0538752
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| Compound Name |
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;iodide
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| Structure |
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| Formula |
C29H42INO
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| Molecular Weight |
547.565
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| Canonical SMILES |
[I-].C[C@H](\C=C\c1cc[n+](C)cc1)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C29H42NO.HI/c1-20(5-6-21-13-17-30(4)18-14-21)25-9-10-26-24-8-7-22-19-23(31)11-15-28(22,2)27(24)12-16-29(25,26)3;/h5-6,8,13-14,17-18,20,22-23,25-27,31H,7,9-12,15-16,19H2,1-4H3;1H/q+1;/p-1/b6-5+;/t20-,22+,23+,25-,26+,27+,28+,29-;/m1./s1
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| InChIKey |
FVRAVRAHUYIUAC-OWROUDABSA-M
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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