General Information of the Compound
| Compound ID |
CP0403913
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| Compound Name |
[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidine-3-carboxylate
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| Structure |
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| Formula |
C49H76ClN3O13
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| Molecular Weight |
950.608
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@H](CC(C)C)COC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C)OC
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| InChI |
InChI=1S/C49H76ClN3O13/c1-15-37-49(12)41(52(45(57)66-49)21-20-33-16-18-34(50)19-17-33)30(8)38(54)28(6)24-48(11,60-14)42(65-44-39(55)36(23-29(7)62-44)51(13)27(4)5)31(9)40(32(10)43(56)63-37)64-47(59)53-35(22-26(2)3)25-61-46(53)58/h16-19,26-32,35-37,39-42,44,55H,15,20-25H2,1-14H3/t28-,29-,30+,31+,32-,35-,36+,37-,39-,40+,41-,42-,44?,48+,49-/m1/s1
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| InChIKey |
LLXPYVFZBAHOJD-AUZHYGGTSA-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
Protein ID: PT01836, Gonadotropin-releasing hormone receptor
Protein ID: PT01997, Gonadotropin-releasing hormone receptor