14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

C45H79N3O14 — CID 159699404

About 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (PubChem CID 159699404) has the molecular formula C45H79N3O14 and a molecular weight of 886.13 g/mol. Its IUPAC name is 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
• PubChem CID: 159699404
• Molecular Formula: C45H79N3O14
• Molecular Weight: 886.13 g/mol
• Exact Mass: 885.56
• IUPAC Name: 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
• SMILES: CC[C@@H](C)C(=O)C[C@@H](CCCCNC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O
• InChI: InChI=1S/C45H79N3O14/c1-4-35(2)40(51)32-37(36(3)49)17-15-16-22-46-42(53)21-20-38(45(57)58)31-39(50)33-61-29-27-60-26-24-48-43(54)34-62-30-28-59-25-23-47-41(52)18-13-11-9-7-5-6-8-10-12-14-19-44(55)56/h35,37-38H,4-34H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)(H,55,56)(H,57,58)/t35-,37-,38?/m1/s1
• InChIKey: UIUNIAABXLSXMA-DEFJNJTHSA-N
• XLogP: 4.99
• TPSA: 250.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (CID 159699404) is 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is CC[C@@H](C)C(=O)C[C@@H](CCCCNC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.

What is the InChIKey of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The InChIKey is UIUNIAABXLSXMA-DEFJNJTHSA-N. The full InChI is InChI=1S/C45H79N3O14/c1-4-35(2)40(51)32-37(36(3)49)17-15-16-22-46-42(53)21-20-38(45(57)58)31-39(50)33-61-29-27-60-26-24-48-43(54)34-62-30-28-59-25-23-47-41(52)18-13-11-9-7-5-6-8-10-12-14-19-44(55)56/h35,37-38H,4-34H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)(H,55,56)(H,57,58)/t35-,37-,38?/m1/s1.

What are the key properties of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid has a molecular weight of 886.13 g/mol, XLogP of 4.99, 45 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is sourced from PubChem (CID 159699404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).