General Information of the Compound
| Compound ID |
CP0496974
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| Compound Name |
Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy-1-[2-((R)-2-ethyl-phenyl)-pent-4-enyl]-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 |
C44H60O10
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| Molecular Weight |
748.954
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| Canonical SMILES |
CCc1ccccc1[C@H](CC=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/C44H60O10/c1-11-16-33(34-18-14-13-17-32(34)12-2)24-44(49)26(3)23-37(52-29(6)46)42(10)36(44)20-21-41(9)35-19-15-22-50-25-43(35,27(4)51-28(5)45)40(54-31(8)48)38(39(41)42)53-30(7)47/h11,13-15,17-19,23,27,33,35-40,49H,1,12,16,20-22,24-25H2,2-10H3/t27-,33-,35?,36?,37-,38+,39?,40+,41+,42-,43-,44?/m1/s1
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| InChIKey |
REUNWJMLSQCZCS-HYJDPPTMSA-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