[3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C41H54BrN3O5 — CID 138456524

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

[3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 138456524) has the molecular formula C41H54BrN3O5 and a molecular weight of 748.80 g/mol. Its IUPAC name is [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 138456524
• Molecular Formula: C41H54BrN3O5
• Molecular Weight: 748.80 g/mol
• Exact Mass: 747.32
• IUPAC Name: [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(Cc2nnc(-c3ccc(Br)cn3)o2)CC1=O
• InChI: InChI=1S/C41H54BrN3O5/c1-23(2)35-30(47)18-41(19-33-44-45-37(50-33)29-10-8-25(42)21-43-29)17-13-28-26(36(35)41)9-11-32-39(6)16-14-31(49-34(48)20-38(4,5)22-46)24(3)27(39)12-15-40(28,32)7/h8,10,21-24,26-28,31-32H,9,11-20H2,1-7H3
• InChIKey: ZOCNVAPVMKERRM-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 112.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 138456524) is [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

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

The canonical SMILES for [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(Cc2nnc(-c3ccc(Br)cn3)o2)CC1=O.

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

The InChIKey is ZOCNVAPVMKERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54BrN3O5/c1-23(2)35-30(47)18-41(19-33-44-45-37(50-33)29-10-8-25(42)21-43-29)17-13-28-26(36(35)41)9-11-32-39(6)16-14-31(49-34(48)20-38(4,5)22-46)24(3)27(39)12-15-40(28,32)7/h8,10,21-24,26-28,31-32H,9,11-20H2,1-7H3.

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

[3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 748.80 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[[5-(5-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 138456524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).