[5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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

C39H57N3O5 — CID 143827118

About [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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

[5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 143827118) has the molecular formula C39H57N3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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: [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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: 143827118
• Molecular Formula: C39H57N3O5
• Molecular Weight: 647.90 g/mol
• Exact Mass: 647.43
• IUPAC Name: [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(NC(=O)c2ccn(C)n2)CC1=O
• InChI: InChI=1S/C39H57N3O5/c1-23(2)32-27(44)20-39(40-34(46)26-15-19-42(9)41-26)18-12-25-24(33(32)39)10-11-29-37(25,7)16-13-28-36(5,6)30(14-17-38(28,29)8)47-31(45)21-35(3,4)22-43/h15,19,22-25,28-30H,10-14,16-18,20-21H2,1-9H3,(H,40,46)
• InChIKey: ARMGXGLTRHZPIZ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.90
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 143827118) is [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC54C)C3CCC2(NC(=O)c2ccn(C)n2)CC1=O.

What is the InChIKey of [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 ARMGXGLTRHZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N3O5/c1-23(2)32-27(44)20-39(40-34(46)26-15-19-42(9)41-26)18-12-25-24(33(32)39)10-11-29-37(25,7)16-13-28-36(5,6)30(14-17-38(28,29)8)47-31(45)21-35(3,4)22-43/h15,19,22-25,28-30H,10-14,16-18,20-21H2,1-9H3,(H,40,46).

What are the key properties of [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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?

[5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 647.90 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5b,8,8,11a-tetramethyl-3a-[(1-methylpyrazole-3-carbonyl)amino]-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 143827118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).