4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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

C219H309Cl2F3N26O25 — CID 158354655

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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(-c3ccc(Cl)cn3)n2CCN)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(-c3ccc(F)cc3)n2CCN)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(-c3ccc(F)cn3)n2CCN)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(-c3ncc(Cl)cn3)n2CCN)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(-c3ncc(F)cn3)n2CCN)CC1=O
InChIInChI=1S/C45H63FN4O5.C44H62ClN5O5.C44H62FN5O5.C43H61ClN6O5.C43H61FN6O5/c1-26(2)35-30(51)24-45(38-49-48-37(50(38)23-22-47)27-10-12-28(46)13-11-27)21-20-43(8)29(36(35)45)14-15-32-42(7)18-17-33(55-34(52)25-40(3,4)39(53)54)41(5,6)31(42)16-19-44(32,43)9;2*1-25(2)34-29(51)22-44(37-49-48-36(50(37)21-20-46)28-12-10-26(45)24-47-28)19-18-42(8)27(35(34)44)11-13-31-41(7)16-15-32(55-33(52)23-39(3,4)38(53)54)40(5,6)30(41)14-17-43(31,42)9;2*1-24(2)32-27(51)20-43(36-49-48-35(50(36)19-18-45)34-46-22-25(44)23-47-34)17-16-41(8)26(33(32)43)10-11-29-40(7)14-13-30(55-31(52)21-38(3,4)37(53)54)39(5,6)28(40)12-15-42(29,41)9/h10-13,26,29,31-33H,14-25,47H2,1-9H3,(H,53,54);2*10,12,24-25,27,30-32H,11,13-23,46H2,1-9H3,(H,53,54);2*22-24,26,28-30H,10-21,45H2,1-9H3,(H,53,54)/t29-,31+,32-,33+,42+,43-,44-,45-;2*27-,30+,31-,32+,41+,42-,43-,44-;2*26-,28+,29-,30+,40+,41-,42-,43-/m11111/s1
InChIKeyGSSSMMHDLXPURK-KURZELSNSA-N
MW3833.94 g/mol
LogP40.84
Rot. Bonds45

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 158354655) has the molecular formula C219H309Cl2F3N26O25 and a molecular weight of 3833.94 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 CID158354655
Molecular FormulaC219H309Cl2F3N26O25
Molecular Weight3833.94 g/mol
Exact Mass3830.30
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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(-c3ccc(Cl)cn3)n2CCN)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(-c3ccc(F)cc3)n2CCN)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(-c3ccc(F)cn3)n2CCN)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(-c3ncc(Cl)cn3)n2CCN)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(-c3ncc(F)cn3)n2CCN)CC1=O
InChIInChI=1S/C45H63FN4O5.C44H62ClN5O5.C44H62FN5O5.C43H61ClN6O5.C43H61FN6O5/c1-26(2)35-30(51)24-45(38-49-48-37(50(38)23-22-47)27-10-12-28(46)13-11-27)21-20-43(8)29(36(35)45)14-15-32-42(7)18-17-33(55-34(52)25-40(3,4)39(53)54)41(5,6)31(42)16-19-44(32,43)9;2*1-25(2)34-29(51)22-44(37-49-48-36(50(37)21-20-46)28-12-10-26(45)24-47-28)19-18-42(8)27(35(34)44)11-13-31-41(7)16-15-32(55-33(52)23-39(3,4)38(53)54)40(5,6)30(41)14-17-43(31,42)9;2*1-24(2)32-27(51)20-43(36-49-48-35(50(36)19-18-45)34-46-22-25(44)23-47-34)17-16-41(8)26(33(32)43)10-11-29-40(7)14-13-30(55-31(52)21-38(3,4)37(53)54)39(5,6)28(40)12-15-42(29,41)9/h10-13,26,29,31-33H,14-25,47H2,1-9H3,(H,53,54);2*10,12,24-25,27,30-32H,11,13-23,46H2,1-9H3,(H,53,54);2*22-24,26,28-30H,10-21,45H2,1-9H3,(H,53,54)/t29-,31+,32-,33+,42+,43-,44-,45-;2*27-,30+,31-,32+,41+,42-,43-,44-;2*26-,28+,29-,30+,40+,41-,42-,43-/m11111/s1
InChIKeyGSSSMMHDLXPURK-KURZELSNSA-N
XLogP40.84
TPSA764.34 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds45
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003833.94
LogP ≤ 540.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 158354655) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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(-c3ccc(Cl)cn3)n2CCN)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(-c3ccc(F)cc3)n2CCN)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(-c3ccc(F)cn3)n2CCN)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(-c3ncc(Cl)cn3)n2CCN)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(-c3ncc(F)cn3)n2CCN)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 GSSSMMHDLXPURK-KURZELSNSA-N. The full InChI is InChI=1S/C45H63FN4O5.C44H62ClN5O5.C44H62FN5O5.C43H61ClN6O5.C43H61FN6O5/c1-26(2)35-30(51)24-45(38-49-48-37(50(38)23-22-47)27-10-12-28(46)13-11-27)21-20-43(8)29(36(35)45)14-15-32-42(7)18-17-33(55-34(52)25-40(3,4)39(53)54)41(5,6)31(42)16-19-44(32,43)9;2*1-25(2)34-29(51)22-44(37-49-48-36(50(37)21-20-46)28-12-10-26(45)24-47-28)19-18-42(8)27(35(34)44)11-13-31-41(7)16-15-32(55-33(52)23-39(3,4)38(53)54)40(5,6)30(41)14-17-43(31,42)9;2*1-24(2)32-27(51)20-43(36-49-48-35(50(36)19-18-45)34-46-22-25(44)23-47-34)17-16-41(8)26(33(32)43)10-11-29-40(7)14-13-30(55-31(52)21-38(3,4)37(53)54)39(5,6)28(40)12-15-42(29,41)9/h10-13,26,29,31-33H,14-25,47H2,1-9H3,(H,53,54);2*10,12,24-25,27,30-32H,11,13-23,46H2,1-9H3,(H,53,54);2*22-24,26,28-30H,10-21,45H2,1-9H3,(H,53,54)/t29-,31+,32-,33+,42+,43-,44-,45-;2*27-,30+,31-,32+,41+,42-,43-,44-;2*26-,28+,29-,30+,40+,41-,42-,43-/m11111/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 3833.94 g/mol, XLogP of 40.84, 45 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-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-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-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 158354655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).