(16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid

C35H61NO12 — CID 58339072

About (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid

(16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid (PubChem CID 58339072) has the molecular formula C35H61NO12 and a molecular weight of 687.87 g/mol. Its IUPAC name is (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid.

Molecular Properties

• Compound Name: (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid
• PubChem CID: 58339072
• Molecular Formula: C35H61NO12
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.42
• IUPAC Name: (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid
• SMILES: COC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(C)=O)CC(=O)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C35H61NO12/c1-29(37)27-47-24-22-45-20-13-15-32(39)28-48-25-23-46-21-19-36-33(40)18-17-30(35(43)44-2)26-31(38)14-11-9-7-5-3-4-6-8-10-12-16-34(41)42/h30H,3-28H2,1-2H3,(H,36,40)(H,41,42)/t30-/m1/s1
• InChIKey: CHOBDMIMGNAYIF-SSEXGKCCSA-N
• XLogP: 4.40
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid?

The IUPAC name of (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid (CID 58339072) is (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid.

What is the SMILES notation for (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid?

The canonical SMILES for (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid is COC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(C)=O)CC(=O)CCCCCCCCCCCCC(=O)O.

What is the InChIKey of (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid?

The InChIKey is CHOBDMIMGNAYIF-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H61NO12/c1-29(37)27-47-24-22-45-20-13-15-32(39)28-48-25-23-46-21-19-36-33(40)18-17-30(35(43)44-2)26-31(38)14-11-9-7-5-3-4-6-8-10-12-16-34(41)42/h30H,3-28H2,1-2H3,(H,36,40)(H,41,42)/t30-/m1/s1.

What are the key properties of (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid?

(16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid has a molecular weight of 687.87 g/mol, XLogP of 4.40, 36 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid is sourced from PubChem (CID 58339072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).