General Information of the Compound
| Compound ID |
CP0489812
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(dimethylamino)ethylamino]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 |
C41H62N2O2
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| Molecular Weight |
614.959
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| Canonical SMILES |
CN(C)CCNC[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/C41H62N2O2/c1-27(2)30-16-21-41(26-42-24-25-43(8)9)23-22-39(6)32(35(30)41)14-15-34-38(5)19-17-31(28-10-12-29(13-11-28)36(44)45)37(3,4)33(38)18-20-40(34,39)7/h10-13,17,30,32-35,42H,1,14-16,18-26H2,2-9H3,(H,44,45)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1
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| InChIKey |
FTULUKJLHUOBPX-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