4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid

C70H122N4O21S2 — CID 58519195

About 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid

4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid (PubChem CID 58519195) has the molecular formula C70H122N4O21S2 and a molecular weight of 1419.89 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid
• PubChem CID: 58519195
• Molecular Formula: C70H122N4O21S2
• Molecular Weight: 1419.89 g/mol
• Exact Mass: 1418.80
• IUPAC Name: 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid
• SMILES: CCCCOC(=O)C(C)(CC(C)(CCC)C(=O)O)CC(C)(CCC(C)(CC(C)(CCC(C)(CC(C)(CC)C(=O)OCCOCCOCCOCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)NCC(C)O)C(=O)OCCSSc1ccccn1)C(=O)OCCN(C)C
• InChI: InChI=1S/C70H122N4O21S2/c1-18-21-33-90-61(83)70(14,51-66(10,25-19-2)56(77)78)52-69(13,58(80)91-35-32-74(15)16)29-28-68(12,60(82)94-46-47-96-97-54-24-22-23-30-71-54)50-65(9,55(76)73-48-53(4)75)26-27-67(11,59(81)93-44-42-86-34-31-72-62(84)95-63(5,6)7)49-64(8,20-3)57(79)92-45-43-89-41-40-88-39-38-87-37-36-85-17/h22-24,30,53,75H,18-21,25-29,31-52H2,1-17H3,(H,72,84)(H,73,76)(H,77,78)
• InChIKey: OKOPMZYPYIMLFA-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 318.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.89
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid (CID 58519195) is 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid.

What is the SMILES notation for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid is CCCCOC(=O)C(C)(CC(C)(CCC)C(=O)O)CC(C)(CCC(C)(CC(C)(CCC(C)(CC(C)(CC)C(=O)OCCOCCOCCOCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)NCC(C)O)C(=O)OCCSSc1ccccn1)C(=O)OCCN(C)C.

What is the InChIKey of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid?

The InChIKey is OKOPMZYPYIMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H122N4O21S2/c1-18-21-33-90-61(83)70(14,51-66(10,25-19-2)56(77)78)52-69(13,58(80)91-35-32-74(15)16)29-28-68(12,60(82)94-46-47-96-97-54-24-22-23-30-71-54)50-65(9,55(76)73-48-53(4)75)26-27-67(11,59(81)93-44-42-86-34-31-72-62(84)95-63(5,6)7)49-64(8,20-3)57(79)92-45-43-89-41-40-88-39-38-87-37-36-85-17/h22-24,30,53,75H,18-21,25-29,31-52H2,1-17H3,(H,72,84)(H,73,76)(H,77,78).

What are the key properties of 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid?

4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid has a molecular weight of 1419.89 g/mol, XLogP of 10.09, 55 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-11-(2-hydroxypropylcarbamoyl)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]-2,4,6,9,11,14,16-heptamethyl-14-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-2-propyl-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]octadecanoic acid is sourced from PubChem (CID 58519195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).