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

C39H55NO5S — CID 143827284

About [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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 143827284) has the molecular formula C39H55NO5S and a molecular weight of 649.94 g/mol. Its IUPAC name is [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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: 143827284
• Molecular Formula: C39H55NO5S
• Molecular Weight: 649.94 g/mol
• Exact Mass: 649.38
• IUPAC Name: [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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)c2cccs2)CC1=O
• InChI: InChI=1S/C39H55NO5S/c1-23(2)32-26(42)20-39(40-34(44)27-10-9-19-46-27)18-13-25-24(33(32)39)11-12-29-37(25,7)16-14-28-36(5,6)30(15-17-38(28,29)8)45-31(43)21-35(3,4)22-41/h9-10,19,22-25,28-30H,11-18,20-21H2,1-8H3,(H,40,44)
• InChIKey: LGEIDRDDVYIGED-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.94
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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 143827284) is [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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)c2cccs2)CC1=O.

What is the InChIKey of [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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 LGEIDRDDVYIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO5S/c1-23(2)32-26(42)20-39(40-34(44)27-10-9-19-46-27)18-13-25-24(33(32)39)11-12-29-37(25,7)16-14-28-36(5,6)30(15-17-38(28,29)8)45-31(43)21-35(3,4)22-41/h9-10,19,22-25,28-30H,11-18,20-21H2,1-8H3,(H,40,44).

What are the key properties of [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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 649.94 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-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 143827284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).