General Information of the Compound
| Compound ID |
CP0372701
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| Compound Name |
Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--[2-((R)-2-ethyl-phenyl)-butyl]-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 |
C43H60O10
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| Molecular Weight |
736.943
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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)c1ccccc1CC
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| InChI |
InChI=1S/C43H60O10/c1-11-31-16-13-14-17-33(31)32(12-2)23-43(48)25(3)22-36(51-28(6)45)41(10)35(43)19-20-40(9)34-18-15-21-49-24-42(34,26(4)50-27(5)44)39(53-30(8)47)37(38(40)41)52-29(7)46/h13-18,22,26,32,34-39,48H,11-12,19-21,23-24H2,1-10H3/t26-,32-,34?,35?,36-,37+,38?,39+,40+,41-,42-,43?/m1/s1
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| InChIKey |
XWMJKGZPIAVDTN-BGLPPHKKSA-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