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

C45H59N3O6 — CID 138456657

About 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

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 (PubChem CID 138456657) has the molecular formula C45H59N3O6 and a molecular weight of 737.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138456657
• Molecular Formula: C45H59N3O6
• Molecular Weight: 737.98 g/mol
• Exact Mass: 737.44
• IUPAC Name: 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
• 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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1=O
• InChI: InChI=1S/C45H59N3O6/c1-26(2)36-30(49)22-45(23-34-47-48-38(54-34)28-12-10-27(25-46)11-13-28)21-20-43(8)29(37(36)45)14-15-32-42(7)18-17-33(53-35(50)24-40(3,4)39(51)52)41(5,6)31(42)16-19-44(32,43)9/h10-13,26,29,31-33H,14-24H2,1-9H3,(H,51,52)/t29-,31?,32-,33+,42+,43-,44-,45+/m1/s1
• InChIKey: RMCGBJDHXNZKJZ-XLYSZNDISA-N
• XLogP: 9.54
• TPSA: 143.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1=O.

What is the InChIKey of 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?

The InChIKey is RMCGBJDHXNZKJZ-XLYSZNDISA-N. The full InChI is InChI=1S/C45H59N3O6/c1-26(2)36-30(49)22-45(23-34-47-48-38(54-34)28-12-10-27(25-46)11-13-28)21-20-43(8)29(37(36)45)14-15-32-42(7)18-17-33(53-35(50)24-40(3,4)39(51)52)41(5,6)31(42)16-19-44(32,43)9/h10-13,26,29,31-33H,14-24H2,1-9H3,(H,51,52)/t29-,31?,32-,33+,42+,43-,44-,45+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 737.98 g/mol, XLogP of 9.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138456657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).