4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid

C46H61NO4 — CID 78127003

About 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid

4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid (PubChem CID 78127003) has the molecular formula C46H61NO4 and a molecular weight of 692.00 g/mol. Its IUPAC name is 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid
• PubChem CID: 78127003
• Molecular Formula: C46H61NO4
• Molecular Weight: 692.00 g/mol
• Exact Mass: 691.46
• IUPAC Name: 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid
• SMILES: C=C(C)C1CCC2(CNCCc3ccc(C(=O)O)cc3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H61NO4/c1-29(2)34-18-24-46(28-47-27-21-30-8-10-32(11-9-30)40(48)49)26-25-44(6)36(39(34)46)16-17-38-43(5)22-19-35(31-12-14-33(15-13-31)41(50)51)42(3,4)37(43)20-23-45(38,44)7/h8-15,19,34,36-39,47H,1,16-18,20-28H2,2-7H3,(H,48,49)(H,50,51)
• InChIKey: GMUZJJOMMLXKFG-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.00
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid (CID 78127003) is 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid is C=C(C)C1CCC2(CNCCc3ccc(C(=O)O)cc3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid?

The InChIKey is GMUZJJOMMLXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61NO4/c1-29(2)34-18-24-46(28-47-27-21-30-8-10-32(11-9-30)40(48)49)26-25-44(6)36(39(34)46)16-17-38-43(5)22-19-35(31-12-14-33(15-13-31)41(50)51)42(3,4)37(43)20-23-45(38,44)7/h8-15,19,34,36-39,47H,1,16-18,20-28H2,2-7H3,(H,48,49)(H,50,51).

What are the key properties of 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid?

4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid has a molecular weight of 692.00 g/mol, XLogP of 10.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]ethyl]benzoic acid is sourced from PubChem (CID 78127003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).