General Information of the Compound
| Compound ID |
CP0394999
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| Compound Name |
Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--hydroxy-2,4a,11b-trimethyl-1-(2-o-tolyl-ethyl)-1,2,3,4,4a,4b5,6,9,11a,11b,12,13,13a-tetradecahydro-8-oxa-cyclohepta[a]phenanthren-6a-yl]-ethyl ester
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| Structure |
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| Formula |
C40H54O10
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| Molecular Weight |
694.862
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| Canonical SMILES |
C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3C(O)(CCc4ccccc4C)C(C)=C[C@@H](OC(C)=O)[C@]3(C)C1[C@H](OC(C)=O)[C@@H]2OC(C)=O
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| InChI |
InChI=1S/C40H54O10/c1-23-13-10-11-14-30(23)16-19-40(45)24(2)21-33(48-27(5)42)38(9)32(40)17-18-37(8)31-15-12-20-46-22-39(31,25(3)47-26(4)41)36(50-29(7)44)34(35(37)38)49-28(6)43/h10-15,21,25,31-36,45H,16-20,22H2,1-9H3/t25-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40?/m1/s1
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| InChIKey |
GELLMCWJVVRQSQ-CMZXHQBKSA-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