General Information of the Compound
| Compound ID |
CP0405456
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| Compound Name |
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carboxylic acid
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| Structure |
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| Formula |
C37H50O4
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| Molecular Weight |
558.803
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| Canonical SMILES |
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
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| InChI |
InChI=1S/C37H50O4/c1-22(2)25-14-19-37(32(40)41)21-20-35(6)27(30(25)37)12-13-29-34(5)17-15-26(23-8-10-24(11-9-23)31(38)39)33(3,4)28(34)16-18-36(29,35)7/h8-11,15,25,27-30H,1,12-14,16-21H2,2-7H3,(H,38,39)(H,40,41)/t25-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1
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| InChIKey |
PYCMTRKHMLZMCZ-IYFAHJLCSA-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