4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H64ClN2O6+ — CID 123757762

About 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123757762) has the molecular formula C46H64ClN2O6+ and a molecular weight of 776.48 g/mol. Its IUPAC name is 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123757762
• Molecular Formula: C46H64ClN2O6+
• Molecular Weight: 776.48 g/mol
• Exact Mass: 775.44
• IUPAC Name: 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C2=CC(=O)[N+]2(CCN)c2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C46H63ClN2O6/c1-27(2)38-31(50)25-46(34-24-36(51)49(34,23-22-48)29-12-10-28(47)11-13-29)21-20-44(8)30(39(38)46)14-15-33-43(7)18-17-35(55-37(52)26-41(3,4)40(53)54)42(5,6)32(43)16-19-45(33,44)9/h10-13,24,27,30,32-33,35H,14-23,25-26,48H2,1-9H3/p+1
• InChIKey: KYBXEEWGYWCWGJ-UHFFFAOYSA-O
• XLogP: 9.42
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.48
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123757762) is 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C2=CC(=O)[N+]2(CCN)c2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is KYBXEEWGYWCWGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H63ClN2O6/c1-27(2)38-31(50)25-46(34-24-36(51)49(34,23-22-48)29-12-10-28(47)11-13-29)21-20-44(8)30(39(38)46)14-15-33-43(7)18-17-35(55-37(52)26-41(3,4)40(53)54)42(5,6)32(43)16-19-45(33,44)9/h10-13,24,27,30,32-33,35H,14-23,25-26,48H2,1-9H3/p+1.

What are the key properties of 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 776.48 g/mol, XLogP of 9.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[1-(2-aminoethyl)-1-(4-chlorophenyl)-4-oxoazet-1-ium-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123757762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).