4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C45H67NO4 — CID 78127344

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 78127344) has the molecular formula C45H67NO4 and a molecular weight of 686.03 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 78127344
• Molecular Formula: C45H67NO4
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.51
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CCC2(CNCCCC(=O)OC(C)(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H67NO4/c1-29(2)32-19-24-45(28-46-27-11-12-37(47)50-40(3,4)5)26-25-43(9)34(38(32)45)17-18-36-42(8)22-20-33(30-13-15-31(16-14-30)39(48)49)41(6,7)35(42)21-23-44(36,43)10/h13-16,20,32,34-36,38,46H,1,11-12,17-19,21-28H2,2-10H3,(H,48,49)
• InChIKey: UHEUHUJAOUNXLI-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 78127344) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(CNCCCC(=O)OC(C)(C)C)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

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

The InChIKey is UHEUHUJAOUNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67NO4/c1-29(2)32-19-24-45(28-46-27-11-12-37(47)50-40(3,4)5)26-25-43(9)34(38(32)45)17-18-36-42(8)22-20-33(30-13-15-31(16-14-30)39(48)49)41(6,7)35(42)21-23-44(36,43)10/h13-16,20,32,34-36,38,46H,1,11-12,17-19,21-28H2,2-10H3,(H,48,49).

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

4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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 686.03 g/mol, XLogP of 10.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]methyl]-1-prop-1-en-2-yl-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 78127344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).