1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C33H47N3O9 — CID 71493488

About 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 71493488) has the molecular formula C33H47N3O9 and a molecular weight of 629.75 g/mol. Its IUPAC name is 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 71493488
• Molecular Formula: C33H47N3O9
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.33
• IUPAC Name: 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
• InChI: InChI=1S/C33H47N3O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(39)44-25(2)45-33(43)35-27(24-37)32(42)36-34-23-26-21-22-28(38)31(41)30(26)40/h4-5,7-8,10-11,13-14,16-17,21-22,25,27,34,37-38,40-41H,3,6,9,12,15,18-20,23-24H2,1-2H3,(H,35,43)(H,36,42)/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: VRVGJYNIMAEFKJ-JEBPEJKESA-N
• XLogP: 4.82
• TPSA: 186.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 71493488) is 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NC(CO)C(=O)NNCc1ccc(O)c(O)c1O.

What is the InChIKey of 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is VRVGJYNIMAEFKJ-JEBPEJKESA-N. The full InChI is InChI=1S/C33H47N3O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(39)44-25(2)45-33(43)35-27(24-37)32(42)36-34-23-26-21-22-28(38)31(41)30(26)40/h4-5,7-8,10-11,13-14,16-17,21-22,25,27,34,37-38,40-41H,3,6,9,12,15,18-20,23-24H2,1-2H3,(H,35,43)(H,36,42)/b5-4-,8-7-,11-10-,14-13-,17-16-.

What are the key properties of 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 629.75 g/mol, XLogP of 4.82, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 71493488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).