General Information of the Compound
| Compound ID |
CP0944562
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| Compound Name |
(1S,3aS,5aR,5bR,9R,11aR)-9-(((1H-Pyrazol-3-yl)carbamoyl)oxy)-1-isopropyl-5a,5b,8,8,11a-pentamethylicosahydro-3aHcyclopenta[a]chrysene-3a-carboxylic Acid
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| Formula |
C34H53N3O4
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| Molecular Weight |
567.815
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| Canonical SMILES |
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6cc[nH]n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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| InChI |
InChI=1S/C34H53N3O4/c1-20(2)21-10-16-34(28(38)39)18-17-32(6)22(27(21)34)8-9-24-31(5)14-12-25(41-29(40)36-26-13-19-35-37-26)30(3,4)23(31)11-15-33(24,32)7/h13,19-25,27H,8-12,14-18H2,1-7H3,(H,38,39)(H2,35,36,37,40)/t21-,22+,23-,24+,25+,27+,31-,32+,33+,34-/m0/s1
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| InChIKey |
URUFBPVFGQYTSW-YNCZQAANSA-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