9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid

C63H82N2O18 — CID 158616855

About 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid

9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid (PubChem CID 158616855) has the molecular formula C63H82N2O18 and a molecular weight of 1155.34 g/mol. Its IUPAC name is 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid.

Molecular Properties

• Compound Name: 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid
• PubChem CID: 158616855
• Molecular Formula: C63H82N2O18
• Molecular Weight: 1155.34 g/mol
• Exact Mass: 1154.56
• IUPAC Name: 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid
• SMILES: CCOC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(C)(C)CC(C(=O)O)C(C(=O)OCCNC(=O)c1ccc(N(C)C)cc1)C(C)(C)CC(C(=O)O)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC
• InChI: InChI=1S/C63H82N2O18/c1-15-60(5,6)50(59(79)82-41-27-23-38(24-28-41)46(67)31-45(66)37-19-17-35(3)18-20-37)44(54(73)74)34-63(11,12)49(57(77)81-30-29-64-51(68)39-21-25-40(26-22-39)65(13)14)43(53(71)72)33-62(9,10)48(56(76)80-16-2)42(52(69)70)32-61(7,8)47-36(4)55(75)83-58(47)78/h17-28,36,42-44,47-50H,15-16,29-34H2,1-14H3,(H,64,68)(H,69,70)(H,71,72)(H,73,74)
• InChIKey: GYBKDJHKLKKNGB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 300.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.34
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid?

The IUPAC name of 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid (CID 158616855) is 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid.

What is the SMILES notation for 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid?

The canonical SMILES for 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid is CCOC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(C)(C)CC(C(=O)O)C(C(=O)OCCNC(=O)c1ccc(N(C)C)cc1)C(C)(C)CC(C(=O)O)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.

What is the InChIKey of 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid?

The InChIKey is GYBKDJHKLKKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H82N2O18/c1-15-60(5,6)50(59(79)82-41-27-23-38(24-28-41)46(67)31-45(66)37-19-17-35(3)18-20-37)44(54(73)74)34-63(11,12)49(57(77)81-30-29-64-51(68)39-21-25-40(26-22-39)65(13)14)43(53(71)72)33-62(9,10)48(56(76)80-16-2)42(52(69)70)32-61(7,8)47-36(4)55(75)83-58(47)78/h17-28,36,42-44,47-50H,15-16,29-34H2,1-14H3,(H,64,68)(H,69,70)(H,71,72)(H,73,74).

What are the key properties of 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid?

9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid has a molecular weight of 1155.34 g/mol, XLogP of 8.93, 31 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid is sourced from PubChem (CID 158616855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).