General Information of the Compound
| Compound ID |
CP0500735
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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-(2-methylsulfanyl-phenyl)-llyl]-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 |
C41H54O10S
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| Molecular Weight |
738.94
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| Canonical SMILES |
CSc1ccccc1C(=C)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
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| InChI |
InChI=1S/C41H54O10S/c1-23(30-14-11-12-15-31(30)52-10)21-41(46)24(2)20-34(49-27(5)43)39(9)33(41)17-18-38(8)32-16-13-19-47-22-40(32,25(3)48-26(4)42)37(51-29(7)45)35(36(38)39)50-28(6)44/h11-16,20,25,32-37,46H,1,17-19,21-22H2,2-10H3/t25-,32?,33?,34-,35+,36?,37+,38+,39-,40-,41?/m1/s1
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| InChIKey |
PAQJPEMZBIYXOB-QKKMZPQZSA-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