4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C39H52N4O6 — CID 138456433

About 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456433) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456433
• Molecular Formula: C39H52N4O6
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.39
• IUPAC Name: 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(c2nnc(-c3ncccn3)o2)CC1=O
• InChI: InChI=1S/C39H52N4O6/c1-21(2)30-26(44)19-39(34-43-42-33(49-34)32-40-17-8-18-41-32)16-12-25-23(31(30)39)9-10-28-37(6)15-13-27(22(3)24(37)11-14-38(25,28)7)48-29(45)20-36(4,5)35(46)47/h8,17-18,21-25,27-28H,9-16,19-20H2,1-7H3,(H,46,47)
• InChIKey: AXEIKTODUKLSPL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 145.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456433) is 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2(c2nnc(-c3ncccn3)o2)CC1=O.

What is the InChIKey of 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is AXEIKTODUKLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-21(2)30-26(44)19-39(34-43-42-33(49-34)32-40-17-8-18-41-32)16-12-25-23(31(30)39)9-10-28-37(6)15-13-27(22(3)24(37)11-14-38(25,28)7)48-29(45)20-36(4,5)35(46)47/h8,17-18,21-25,27-28H,9-16,19-20H2,1-7H3,(H,46,47).

What are the key properties of 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 672.87 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).