General Information of the Compound
| Compound ID |
CP0442643
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| Compound Name |
Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--hydroxy-1-[2-(2-hydroxy-phenyl)-ethyl]-2,4a,11b-trimethyl-,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 |
C39H52O11
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| Molecular Weight |
696.834
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| Canonical SMILES |
C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3C(O)(CCc4ccccc4O)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/C39H52O11/c1-22-20-32(48-25(4)41)37(8)31(39(22,45)18-15-28-12-9-10-13-29(28)44)16-17-36(7)30-14-11-19-46-21-38(30,23(2)47-24(3)40)35(50-27(6)43)33(34(36)37)49-26(5)42/h9-14,20,23,30-35,44-45H,15-19,21H2,1-8H3/t23-,30?,31?,32-,33+,34?,35+,36+,37-,38-,39?/m1/s1
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| InChIKey |
LCTPYBMXFFKMHG-SSIUDZLZSA-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