3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C49H70N2O5 — CID 145344785

About 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344785) has the molecular formula C49H70N2O5 and a molecular weight of 767.11 g/mol. Its IUPAC name is 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344785
• Molecular Formula: C49H70N2O5
• Molecular Weight: 767.11 g/mol
• Exact Mass: 766.53
• IUPAC Name: 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C3CCC2(CC(=O)NCc2ccc(N3CCCCC3)cc2)CC1=O
• InChI: InChI=1S/C49H70N2O5/c1-29(2)44-41(53)26-49(27-43(54)50-28-31-10-12-33(13-11-31)51-22-8-7-9-23-51)21-19-34-35-15-17-42-47(4,5)32(24-40(52)37-25-38(30(37)3)46(55)56)18-20-48(42,6)39(35)16-14-36(34)45(44)49/h10-13,29-30,32,34-39,42H,7-9,14-28H2,1-6H3,(H,50,54)(H,55,56)
• InChIKey: DZIWCVHLFIIILG-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344785) is 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2C3CCC4C(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C3CCC2(CC(=O)NCc2ccc(N3CCCCC3)cc2)CC1=O.

What is the InChIKey of 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is DZIWCVHLFIIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2O5/c1-29(2)44-41(53)26-49(27-43(54)50-28-31-10-12-33(13-11-31)51-22-8-7-9-23-51)21-19-34-35-15-17-42-47(4,5)32(24-40(52)37-25-38(30(37)3)46(55)56)18-20-48(42,6)39(35)16-14-36(34)45(44)49/h10-13,29-30,32,34-39,42H,7-9,14-28H2,1-6H3,(H,50,54)(H,55,56).

What are the key properties of 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 767.11 g/mol, XLogP of 9.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8,8,11a-trimethyl-2-oxo-3a-[2-oxo-2-[(4-piperidin-1-ylphenyl)methylamino]ethyl]-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).