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

C41H58N2O4 — CID 123677083

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

4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123677083) has the molecular formula C41H58N2O4 and a molecular weight of 642.93 g/mol. Its IUPAC name is 4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123677083
• Molecular Formula: C41H58N2O4
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.44
• IUPAC Name: 4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=CC1CCC2(NC(=O)CN3CCOCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C41H58N2O4/c1-7-27-14-19-41(42-34(44)26-43-22-24-47-25-23-43)21-20-39(5)31(35(27)41)12-13-33-38(4)17-15-30(28-8-10-29(11-9-28)36(45)46)37(2,3)32(38)16-18-40(33,39)6/h7-11,15,27,31-33,35H,1,12-14,16-26H2,2-6H3,(H,42,44)(H,45,46)
• InChIKey: PKYSTVVXBAILKL-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123677083) is 4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=CC1CCC2(NC(=O)CN3CCOCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

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

The InChIKey is PKYSTVVXBAILKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N2O4/c1-7-27-14-19-41(42-34(44)26-43-22-24-47-25-23-43)21-20-39(5)31(35(27)41)12-13-33-38(4)17-15-30(28-8-10-29(11-9-28)36(45)46)37(2,3)32(38)16-18-40(33,39)6/h7-11,15,27,31-33,35H,1,12-14,16-26H2,2-6H3,(H,42,44)(H,45,46).

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

4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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 642.93 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-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 123677083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).