General Information of the Compound
| Compound ID |
CP0470671
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2-acetamidoethylamino)methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
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| Structure |
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| Formula |
C41H60N2O3
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| Molecular Weight |
628.942
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| Canonical SMILES |
CC(=O)NCCNC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(cc5)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C
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| InChI |
InChI=1S/C41H60N2O3/c1-26(2)30-15-20-41(25-42-23-24-43-27(3)44)22-21-39(7)32(35(30)41)13-14-34-38(6)18-16-31(28-9-11-29(12-10-28)36(45)46)37(4,5)33(38)17-19-40(34,39)8/h9-12,16,30,32-35,42H,1,13-15,17-25H2,2-8H3,(H,43,44)(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1
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| InChIKey |
MGWBPFUNMNRGQB-DKHFRPBWSA-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