General Information of the Compound
| Compound ID |
CP0493627
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| Compound Name |
[(4aR,4bS,6S,6aS,7R,10aS,10bS,12aS)-8-acetyl-4a,7-diformyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
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| Structure |
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| Formula |
C28H40O5
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| Molecular Weight |
456.623
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| Canonical SMILES |
CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C=O)[C@@H]2CC=C([C@H](C=O)[C@@]12C)C(C)=O
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| InChI |
InChI=1S/C28H40O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15-16,20-24H,7,9-14H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1
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| InChIKey |
YRTZXBPLXPUTPV-GPWSRLOJSA-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