General Information of the Compound
| Compound ID |
CP0430671
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| Compound Name |
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-[2-(4-chlorophenyl)ethyl]-2-ethyl-6-hydroxy-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-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
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| Structure |
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| Formula |
C41H65ClN2O10
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| Molecular Weight |
781.428
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| Canonical SMILES |
CC[C@H]1OC(=O)[C@H](C)[C@@H](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/C41H65ClN2O10/c1-13-31-41(10)35(44(39(49)54-41)19-18-28-14-16-29(42)17-15-28)25(6)32(45)23(4)21-40(9,50-12)36(26(7)33(46)27(8)37(48)52-31)53-38-34(47)30(20-24(5)51-38)43(11)22(2)3/h14-17,22-27,30-31,33-36,38,46-47H,13,18-21H2,1-12H3/t23-,24-,25+,26+,27-,30+,31-,33+,34-,35-,36-,38?,40+,41-/m1/s1
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| InChIKey |
LZWGDOIDWKLICE-SQSYKBIRSA-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