General Information of the Compound
| Compound ID |
CP0483241
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| Compound Name |
Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy-1-hydroxy-1-[2-((R)-2-methoxy-phenyl)-butyl]-2,4a,11b-trimethyl-1,2,3,4,4a,4b,5,6,9,11a,11b,12,13,13a-tetradecahydro-8-oxa-cyclohepta[a]phenanthren-6a-yl}-ethyl ester
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| Structure |
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| Formula |
C42H58O11
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| Molecular Weight |
738.915
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| Canonical SMILES |
CC[C@H](CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C)c1ccccc1OC
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| InChI |
InChI=1S/C42H58O11/c1-11-30(31-15-12-13-16-32(31)48-10)22-42(47)24(2)21-35(51-27(5)44)40(9)34(42)18-19-39(8)33-17-14-20-49-23-41(33,25(3)50-26(4)43)38(53-29(7)46)36(37(39)40)52-28(6)45/h12-17,21,25,30,33-38,47H,11,18-20,22-23H2,1-10H3/t25-,30-,33?,34?,35-,36+,37?,38+,39+,40-,41-,42?/m1/s1
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| InChIKey |
VJOJLLOROUMMOM-ZGMNWDHQSA-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