2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

C44H67N5O21S — CID 15031519

About 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 15031519) has the molecular formula C44H67N5O21S and a molecular weight of 1034.10 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• PubChem CID: 15031519
• Molecular Formula: C44H67N5O21S
• Molecular Weight: 1034.10 g/mol
• Exact Mass: 1033.40
• IUPAC Name: 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O
• InChI: InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h9-10,12-13,17-18,24-27,32-39,41,43,55-57H,5-8,11,14-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)/b10-9-,13-12-/t24?,25?,26-,27?,32?,33?,34-,35+,36-,37?,38+,39-,41-,43+/m1/s1
• InChIKey: LJAKBFLSOINZOO-VWFZCFCTSA-N
• XLogP: -1.03
• TPSA: 383.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.10
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The IUPAC name of 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (CID 15031519) is 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is CCCCC/C=C\C/C=C\CCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O.

What is the InChIKey of 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The InChIKey is LJAKBFLSOINZOO-VWFZCFCTSA-N. The full InChI is InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h9-10,12-13,17-18,24-27,32-39,41,43,55-57H,5-8,11,14-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)/b10-9-,13-12-/t24?,25?,26-,27?,32?,33?,34-,35+,36-,37?,38+,39-,41-,43+/m1/s1.

What are the key properties of 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 1034.10 g/mol, XLogP of -1.03, 27 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 15031519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).