General Information of the Compound
| Compound ID |
CP0518045
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| Compound Name |
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-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 |
C44H67N3O2
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| Molecular Weight |
670.039
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| Canonical SMILES |
CN1CCN(CCNC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)CC1
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| InChI |
InChI=1S/C44H67N3O2/c1-30(2)33-15-20-44(29-45-23-24-47-27-25-46(8)26-28-47)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(48)49)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,13-15,17-29H2,2-8H3,(H,48,49)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
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| InChIKey |
WGOGYACSNFLTHT-KRMOPOIMSA-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