19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid

C27H43NO9 — CID 156602882

About 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid

19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid (PubChem CID 156602882) has the molecular formula C27H43NO9 and a molecular weight of 525.64 g/mol. Its IUPAC name is 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid.

Molecular Properties

• Compound Name: 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid
• PubChem CID: 156602882
• Molecular Formula: C27H43NO9
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.29
• IUPAC Name: 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid
• SMILES: COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC(CC(N)=O)CC(=O)O
• InChI: InChI=1S/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34)
• InChIKey: IZBWUVKNXOGJSA-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 184.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid?

The IUPAC name of 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid (CID 156602882) is 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid.

What is the SMILES notation for 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid?

The canonical SMILES for 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid is COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC(CC(N)=O)CC(=O)O.

What is the InChIKey of 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid?

The InChIKey is IZBWUVKNXOGJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO9/c1-17(21(29)11-9-10-20(15-23(28)30)16-25(33)34)14-18(2)26(35)19(3)27(36)22(37-4)12-7-5-6-8-13-24(31)32/h7-8,12-14,17,19-20,22,26-27,35-36H,5-6,9-11,15-16H2,1-4H3,(H2,28,30)(H,31,32)(H,33,34).

What are the key properties of 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid?

19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid has a molecular weight of 525.64 g/mol, XLogP of 2.62, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-amino-2-oxoethyl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxohenicosa-2,6,12-trienedioic acid is sourced from PubChem (CID 156602882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).