General Information of the Compound
| Compound ID |
CP0487799
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| Compound Name |
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[4-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-4-oxobutanoyl]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 |
C49H69F3N2O7
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| Molecular Weight |
855.092
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| Canonical SMILES |
CCOC(=O)N1[C@H](CC)C[C@H](NC(=O)CCC(=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/C49H69F3N2O7/c1-10-31-27-34(32-26-30(49(50,51)52)12-14-35(32)54(31)43(59)60-11-2)53-39(55)16-17-40(56)61-38-20-21-45(7)36(44(38,5)6)19-22-47(9)37(45)15-13-33-41-29(4)28(3)18-23-48(41,42(57)58)25-24-46(33,47)8/h12-14,26,28-29,31,34,36-38,41H,10-11,15-25,27H2,1-9H3,(H,53,55)(H,57,58)/t28-,29+,31-,34+,36+,37-,38+,41+,45+,46-,47-,48+/m1/s1
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| InChIKey |
CXULRBRTQOWZLJ-YYUMLSQUSA-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