4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C234H335N29O32 — CID 162176386

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cc3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cn3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ncc(C#N)cn3)o2)CC1=O.COc1ccc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1.COc1cnc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1
InChIInChI=1S/C48H67N5O6.C47H66N6O6.C47H69N5O7.C46H65N7O6.C46H68N6O7/c1-29(2)38-33(54)26-48(40-50-51-42(59-40)53(25-24-52(10)11)31-14-12-30(28-49)13-15-31)23-22-46(8)32(39(38)48)16-17-35-45(7)20-19-36(58-37(55)27-43(3,4)41(56)57)44(5,6)34(45)18-21-47(35,46)9;1-28(2)37-31(54)24-47(39-50-51-41(59-39)53(23-22-52(10)11)35-15-12-29(26-48)27-49-35)21-20-45(8)30(38(37)47)13-14-33-44(7)18-17-34(58-36(55)25-42(3,4)40(56)57)43(5,6)32(44)16-19-46(33,45)9;1-28(2)37-31(53)25-47(39-49-50-41(59-39)52(24-23-51(10)11)35-16-13-29(57-12)27-48-35)22-21-45(8)30(38(37)47)14-15-33-44(7)19-18-34(58-36(54)26-42(3,4)40(55)56)43(5,6)32(44)17-20-46(33,45)9;1-27(2)35-30(54)22-46(37-50-51-40(59-37)53(21-20-52(10)11)39-48-25-28(24-47)26-49-39)19-18-44(8)29(36(35)46)12-13-32-43(7)16-15-33(58-34(55)23-41(3,4)38(56)57)42(5,6)31(43)14-17-45(32,44)9;1-27(2)35-30(53)23-46(37-49-50-40(59-37)52(22-21-51(10)11)39-47-25-28(57-12)26-48-39)20-19-44(8)29(36(35)46)13-14-32-43(7)17-16-33(58-34(54)24-41(3,4)38(55)56)42(5,6)31(43)15-18-45(32,44)9/h12-15,29,32,34-36H,16-27H2,1-11H3,(H,56,57);12,15,27-28,30,32-34H,13-14,16-25H2,1-11H3,(H,56,57);13,16,27-28,30,32-34H,14-15,17-26H2,1-12H3,(H,55,56);25-27,29,31-33H,12-23H2,1-11H3,(H,56,57);25-27,29,31-33H,13-24H2,1-12H3,(H,55,56)/t32-,34+,35-,36+,45+,46-,47-,48-;2*30-,32+,33-,34+,44+,45-,46-,47-;2*29-,31+,32-,33+,43+,44-,45-,46-/m11111/s1
InChIKeyZOLIOEAKFQHGRS-GVHIIXBLSA-N
MW4066.42 g/mol
LogP43.07
Rot. Bonds57

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 162176386) has the molecular formula C234H335N29O32 and a molecular weight of 4066.42 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID162176386
Molecular FormulaC234H335N29O32
Molecular Weight4066.42 g/mol
Exact Mass4063.55
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cc3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cn3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ncc(C#N)cn3)o2)CC1=O.COc1ccc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1.COc1cnc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1
InChIInChI=1S/C48H67N5O6.C47H66N6O6.C47H69N5O7.C46H65N7O6.C46H68N6O7/c1-29(2)38-33(54)26-48(40-50-51-42(59-40)53(25-24-52(10)11)31-14-12-30(28-49)13-15-31)23-22-46(8)32(39(38)48)16-17-35-45(7)20-19-36(58-37(55)27-43(3,4)41(56)57)44(5,6)34(45)18-21-47(35,46)9;1-28(2)37-31(54)24-47(39-50-51-41(59-39)53(23-22-52(10)11)35-15-12-29(26-48)27-49-35)21-20-45(8)30(38(37)47)13-14-33-44(7)18-17-34(58-36(55)25-42(3,4)40(56)57)43(5,6)32(44)16-19-46(33,45)9;1-28(2)37-31(53)25-47(39-49-50-41(59-39)52(24-23-51(10)11)35-16-13-29(57-12)27-48-35)22-21-45(8)30(38(37)47)14-15-33-44(7)19-18-34(58-36(54)26-42(3,4)40(55)56)43(5,6)32(44)17-20-46(33,45)9;1-27(2)35-30(54)22-46(37-50-51-40(59-37)53(21-20-52(10)11)39-48-25-28(24-47)26-49-39)19-18-44(8)29(36(35)46)12-13-32-43(7)16-15-33(58-34(55)23-41(3,4)38(56)57)42(5,6)31(43)14-17-45(32,44)9;1-27(2)35-30(53)23-46(37-49-50-40(59-37)52(22-21-51(10)11)39-47-25-28(57-12)26-48-39)20-19-44(8)29(36(35)46)13-14-32-43(7)17-16-33(58-34(54)24-41(3,4)38(55)56)42(5,6)31(43)15-18-45(32,44)9/h12-15,29,32,34-36H,16-27H2,1-11H3,(H,56,57);12,15,27-28,30,32-34H,13-14,16-25H2,1-11H3,(H,56,57);13,16,27-28,30,32-34H,14-15,17-26H2,1-12H3,(H,55,56);25-27,29,31-33H,12-23H2,1-11H3,(H,56,57);25-27,29,31-33H,13-24H2,1-12H3,(H,55,56)/t32-,34+,35-,36+,45+,46-,47-,48-;2*30-,32+,33-,34+,44+,45-,46-,47-;2*29-,31+,32-,33+,43+,44-,45-,46-/m11111/s1
InChIKeyZOLIOEAKFQHGRS-GVHIIXBLSA-N
XLogP43.07
TPSA797.52 Ų
H-Bond Donors5
H-Bond Acceptors56
Rotatable Bonds57
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004066.42
LogP ≤ 543.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1056

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123658682
4-[[3a-[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123963048
4-[[3a-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123770203
4-[[3a-[[5-(5-cyano-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 78147564
4-[[3a-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123490494
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456657
4-[[3a-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 78147328
4-[[3a-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123964072
4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456430
4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456400
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456161
4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[5-(5-chloro-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456432

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 162176386) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cc3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ccc(C#N)cn3)o2)CC1=O.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(N(CCN(C)C)c3ncc(C#N)cn3)o2)CC1=O.COc1ccc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1.COc1cnc(N(CCN(C)C)c2nnc([C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)nc1.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZOLIOEAKFQHGRS-GVHIIXBLSA-N. The full InChI is InChI=1S/C48H67N5O6.C47H66N6O6.C47H69N5O7.C46H65N7O6.C46H68N6O7/c1-29(2)38-33(54)26-48(40-50-51-42(59-40)53(25-24-52(10)11)31-14-12-30(28-49)13-15-31)23-22-46(8)32(39(38)48)16-17-35-45(7)20-19-36(58-37(55)27-43(3,4)41(56)57)44(5,6)34(45)18-21-47(35,46)9;1-28(2)37-31(54)24-47(39-50-51-41(59-39)53(23-22-52(10)11)35-15-12-29(26-48)27-49-35)21-20-45(8)30(38(37)47)13-14-33-44(7)18-17-34(58-36(55)25-42(3,4)40(56)57)43(5,6)32(44)16-19-46(33,45)9;1-28(2)37-31(53)25-47(39-49-50-41(59-39)52(24-23-51(10)11)35-16-13-29(57-12)27-48-35)22-21-45(8)30(38(37)47)14-15-33-44(7)19-18-34(58-36(54)26-42(3,4)40(55)56)43(5,6)32(44)17-20-46(33,45)9;1-27(2)35-30(54)22-46(37-50-51-40(59-37)53(21-20-52(10)11)39-48-25-28(24-47)26-49-39)19-18-44(8)29(36(35)46)12-13-32-43(7)16-15-33(58-34(55)23-41(3,4)38(56)57)42(5,6)31(43)14-17-45(32,44)9;1-27(2)35-30(53)23-46(37-49-50-40(59-37)52(22-21-51(10)11)39-47-25-28(57-12)26-48-39)20-19-44(8)29(36(35)46)13-14-32-43(7)17-16-33(58-34(54)24-41(3,4)38(55)56)42(5,6)31(43)15-18-45(32,44)9/h12-15,29,32,34-36H,16-27H2,1-11H3,(H,56,57);12,15,27-28,30,32-34H,13-14,16-25H2,1-11H3,(H,56,57);13,16,27-28,30,32-34H,14-15,17-26H2,1-12H3,(H,55,56);25-27,29,31-33H,12-23H2,1-11H3,(H,56,57);25-27,29,31-33H,13-24H2,1-12H3,(H,55,56)/t32-,34+,35-,36+,45+,46-,47-,48-;2*30-,32+,33-,34+,44+,45-,46-,47-;2*29-,31+,32-,33+,43+,44-,45-,46-/m11111/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 4066.42 g/mol, XLogP of 43.07, 57 rotatable bonds, 5 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[4-cyano-N-[2-(dimethylamino)ethyl]anilino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyano-2-pyridinyl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[(5-cyanopyrimidin-2-yl)-[2-(dimethylamino)ethyl]amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxy-2-pyridinyl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-[2-(dimethylamino)ethyl-(5-methoxypyrimidin-2-yl)amino]-1,3,4-oxadiazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 162176386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).