[3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C39H57N3O6 — CID 143827112

About [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 143827112) has the molecular formula C39H57N3O6 and a molecular weight of 663.90 g/mol. Its IUPAC name is [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 143827112
• Molecular Formula: C39H57N3O6
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.42
• IUPAC Name: [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: CCc1nnc(C(=O)NC23CCC4C(CCC5C4(C)CCC4C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC45C)C2=C(C(C)C)C(=O)C3)o1
• InChI: InChI=1S/C39H57N3O6/c1-10-29-41-42-34(48-29)33(46)40-39-18-13-24-23(32(39)31(22(2)3)25(44)19-39)11-12-27-37(24,8)16-14-26-36(6,7)28(15-17-38(26,27)9)47-30(45)20-35(4,5)21-43/h21-24,26-28H,10-20H2,1-9H3,(H,40,46)
• InChIKey: MRMTXIZYLZRNID-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 128.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
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-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 143827112) is [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CCc1nnc(C(=O)NC23CCC4C(CCC5C4(C)CCC4C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC45C)C2=C(C(C)C)C(=O)C3)o1.

What is the InChIKey of [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The InChIKey is MRMTXIZYLZRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N3O6/c1-10-29-41-42-34(48-29)33(46)40-39-18-13-24-23(32(39)31(22(2)3)25(44)19-39)11-12-27-37(24,8)16-14-26-36(6,7)28(15-17-38(26,27)9)47-30(45)20-35(4,5)21-43/h21-24,26-28H,10-20H2,1-9H3,(H,40,46).

What are the key properties of [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

[3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 663.90 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[(5-ethyl-1,3,4-oxadiazole-2-carbonyl)amino]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 143827112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).