4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C42H56N2O5 — CID 123890352

About 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123890352) has the molecular formula C42H56N2O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123890352
• Molecular Formula: C42H56N2O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.42
• IUPAC Name: 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=CC1CCC2(CNC(=O)C3CC(=O)NC(=O)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C42H56N2O5/c1-7-25-14-19-42(24-43-36(47)28-22-33(45)44-34(46)23-28)21-20-40(5)30(35(25)42)12-13-32-39(4)17-15-29(26-8-10-27(11-9-26)37(48)49)38(2,3)31(39)16-18-41(32,40)6/h7-11,15,25,28,30-32,35H,1,12-14,16-24H2,2-6H3,(H,43,47)(H,48,49)(H,44,45,46)
• InChIKey: BDZBSZNQYYVLKG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123890352) is 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=CC1CCC2(CNC(=O)C3CC(=O)NC(=O)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is BDZBSZNQYYVLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O5/c1-7-25-14-19-42(24-43-36(47)28-22-33(45)44-34(46)23-28)21-20-40(5)30(35(25)42)12-13-32-39(4)17-15-29(26-8-10-27(11-9-26)37(48)49)38(2,3)31(39)16-18-41(32,40)6/h7-11,15,25,28,30-32,35H,1,12-14,16-24H2,2-6H3,(H,43,47)(H,48,49)(H,44,45,46).

What are the key properties of 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 668.92 g/mol, XLogP of 7.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[[(2,6-dioxopiperidine-4-carbonyl)amino]methyl]-1-ethenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 123890352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).