General Information of the Compound
| Compound ID |
CP0381138
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| Compound Name |
pyridin-4-yl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
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| Structure |
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| Formula |
C35H51NO3
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| Molecular Weight |
533.797
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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](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)Oc1ccncc1
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| InChI |
InChI=1S/C35H51NO3/c1-22(2)24-10-17-35(30(38)39-23-13-20-36-21-14-23)19-18-33(6)25(29(24)35)8-9-27-32(5)15-12-28(37)31(3,4)26(32)11-16-34(27,33)7/h13-14,20-21,24-29,37H,1,8-12,15-19H2,2-7H3/t24-,25+,26-,27+,28-,29+,32-,33+,34+,35-/m0/s1
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| InChIKey |
XJSBXSNURZEFAV-KNGBOHGISA-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