General Information of the Compound
| Compound ID |
CP0494596
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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] 2-oxoimidazolidine-1-carboxylate
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| Structure |
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| Formula |
C45H69ClN4O12
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| Molecular Weight |
893.516
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCNC2=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/C45H69ClN4O12/c1-13-33-45(10)37(49(43(56)62-45)20-18-30-14-16-31(46)17-15-30)27(6)34(51)25(4)23-44(9,57-12)38(61-40-35(52)32(22-26(5)58-40)48(11)24(2)3)28(7)36(29(8)39(53)59-33)60-42(55)50-21-19-47-41(50)54/h14-17,24-29,32-33,35-38,40,52H,13,18-23H2,1-12H3,(H,47,54)/t25-,26-,27+,28+,29-,32+,33-,35-,36+,37-,38-,40?,44+,45-/m1/s1
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| InChIKey |
YSVQLALSGJMFMP-CKRRCRIGSA-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: PT01997, Gonadotropin-releasing hormone receptor
Protein ID: PT01836, Gonadotropin-releasing hormone receptor