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

C216H296Cl3F2N19O25 — CID 158214941

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 158214941) has the molecular formula C216H296Cl3F2N19O25 and a molecular weight of 3703.21 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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: 158214941
• Molecular Formula: C216H296Cl3F2N19O25
• Molecular Weight: 3703.21 g/mol
• Exact Mass: 3699.15
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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
• SMILES: 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)cc3)n2C)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(Cl)cn3)n2C)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)n2C)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)n2C)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)n2C)CC1=O
• InChI: InChI=1S/C44H60ClN3O5.C44H60FN3O5.C43H59ClN4O5.C43H59FN4O5.C42H58ClN5O5/c2*1-25(2)34-29(49)23-44(37-47-46-36(48(37)10)26-11-13-27(45)14-12-26)22-21-42(8)28(35(34)44)15-16-31-41(7)19-18-32(53-33(50)24-39(3,4)38(51)52)40(5,6)30(41)17-20-43(31,42)9;2*1-24(2)33-28(49)21-43(36-47-46-35(48(36)10)27-13-11-25(44)23-45-27)20-19-41(8)26(34(33)43)12-14-30-40(7)17-16-31(53-32(50)22-38(3,4)37(51)52)39(5,6)29(40)15-18-42(30,41)9;1-23(2)31-26(49)19-42(35-47-46-34(48(35)10)33-44-21-24(43)22-45-33)18-17-40(8)25(32(31)42)11-12-28-39(7)15-14-29(53-30(50)20-37(3,4)36(51)52)38(5,6)27(39)13-16-41(28,40)9/h2*11-14,25,28,30-32H,15-24H2,1-10H3,(H,51,52);2*11,13,23-24,26,29-31H,12,14-22H2,1-10H3,(H,51,52);21-23,25,27-29H,11-20H2,1-10H3,(H,51,52)/t2*28-,30+,31-,32+,41+,42-,43-,44-;2*26-,29+,30-,31+,40+,41-,42-,43-;25-,27+,28-,29+,39+,40-,41-,42-/m11111/s1
• InChIKey: GCNPGXCDMNOCCR-YMPOGMTOSA-N
• XLogP: 45.45
• TPSA: 608.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3703.21
LogP ≤ 5	45.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 158214941) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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)cc3)n2C)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(Cl)cn3)n2C)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)n2C)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)n2C)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)n2C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 GCNPGXCDMNOCCR-YMPOGMTOSA-N. The full InChI is InChI=1S/C44H60ClN3O5.C44H60FN3O5.C43H59ClN4O5.C43H59FN4O5.C42H58ClN5O5/c2*1-25(2)34-29(49)23-44(37-47-46-36(48(37)10)26-11-13-27(45)14-12-26)22-21-42(8)28(35(34)44)15-16-31-41(7)19-18-32(53-33(50)24-39(3,4)38(51)52)40(5,6)30(41)17-20-43(31,42)9;2*1-24(2)33-28(49)21-43(36-47-46-35(48(36)10)27-13-11-25(44)23-45-27)20-19-41(8)26(34(33)43)12-14-30-40(7)17-16-31(53-32(50)22-38(3,4)37(51)52)39(5,6)29(40)15-18-42(30,41)9;1-23(2)31-26(49)19-42(35-47-46-34(48(35)10)33-44-21-24(43)22-45-33)18-17-40(8)25(32(31)42)11-12-28-39(7)15-14-29(53-30(50)20-37(3,4)36(51)52)38(5,6)27(39)13-16-41(28,40)9/h2*11-14,25,28,30-32H,15-24H2,1-10H3,(H,51,52);2*11,13,23-24,26,29-31H,12,14-22H2,1-10H3,(H,51,52);21-23,25,27-29H,11-20H2,1-10H3,(H,51,52)/t2*28-,30+,31-,32+,41+,42-,43-,44-;2*26-,29+,30-,31+,40+,41-,42-,43-;25-,27+,28-,29+,39+,40-,41-,42-/m11111/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 3703.21 g/mol, XLogP of 45.45, 35 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-chlorophenyl)-4-methyl-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-[5-(5-chloro-2-pyridinyl)-4-methyl-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-[5-(5-chloropyrimidin-2-yl)-4-methyl-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-[5-(4-fluorophenyl)-4-methyl-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-[5-(5-fluoro-2-pyridinyl)-4-methyl-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 158214941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).