General Information of the Compound
| Compound ID |
CP0513257
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| Compound Name |
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[3-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-3-oxopropanoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
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| Structure |
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| Formula |
C48H67F3N2O7
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| Molecular Weight |
841.065
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| Canonical SMILES |
CCOC(=O)N1[C@H](CC)C[C@H](NC(=O)CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)c2cc(ccc12)C(F)(F)F
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| InChI |
InChI=1S/C48H67F3N2O7/c1-10-30-25-33(31-24-29(48(49,50)51)12-14-34(31)53(30)42(58)59-11-2)52-38(54)26-39(55)60-37-18-19-44(7)35(43(37,5)6)17-20-46(9)36(44)15-13-32-40-28(4)27(3)16-21-47(40,41(56)57)23-22-45(32,46)8/h12-14,24,27-28,30,33,35-37,40H,10-11,15-23,25-26H2,1-9H3,(H,52,54)(H,56,57)/t27-,28+,30-,33+,35+,36-,37+,40+,44+,45-,46-,47+/m1/s1
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| InChIKey |
JLYJYCKQOMJLPW-XULXNDODSA-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