General Information of the Compound
| Compound ID |
CP0444619
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| Compound Name |
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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| Formula |
C37H54FNO4
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| Molecular Weight |
595.84
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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@@H](OC(=O)Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
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| InChI |
InChI=1S/C37H54FNO4/c1-22(2)25-14-19-37(31(40)41)21-20-35(6)26(30(25)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)43-32(42)39-24-10-8-23(38)9-11-24/h8-11,22,25-30H,12-21H2,1-7H3,(H,39,42)(H,40,41)/t25-,26+,27-,28+,29+,30+,34-,35+,36+,37-/m0/s1
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| InChIKey |
QMQIYNJDSQRULW-MNSTZRQHSA-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