General Information of the Compound
| Compound ID |
CP0523141
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| Compound Name |
Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--[2-(2-ethylsulfanyl-phenyl)-allyl]-1-hydroxy-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 |
C42H56O10S
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| Molecular Weight |
752.967
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| Canonical SMILES |
CCSc1ccccc1C(=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/C42H56O10S/c1-11-53-32-16-13-12-15-31(32)24(2)22-42(47)25(3)21-35(50-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)49-27(5)43)38(52-30(8)46)36(37(39)40)51-29(7)45/h12-17,21,26,33-38,47H,2,11,18-20,22-23H2,1,3-10H3/t26-,33?,34?,35-,36+,37?,38+,39+,40-,41-,42?/m1/s1
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| InChIKey |
CWWPSOKATYWSTE-TUQAUEDKSA-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