1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate

C48H68N2O10 — CID 53389563

About 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate

1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate (PubChem CID 53389563) has the molecular formula C48H68N2O10 and a molecular weight of 833.08 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate
• PubChem CID: 53389563
• Molecular Formula: C48H68N2O10
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.49
• IUPAC Name: 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC(CO)CO
• InChI: InChI=1S/C48H68N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-43(54)50-41(47(56)60-38(33-51)34-52)26-24-25-32-49-42(53)31-29-36(2)28-30-39-45(55)44-40(35-59-48(44)57)37(3)46(39)58-4/h6-7,9-10,12-13,15-16,18-19,21-22,28,38,41,51-52,55H,5,8,11,14,17,20,23-27,29-35H2,1-4H3,(H,49,53)(H,50,54)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,36-28+
• InChIKey: UCBOQZVRHUZVQY-RSWHRJLYSA-N
• XLogP: 7.79
• TPSA: 180.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate (CID 53389563) is 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate?

The InChIKey is UCBOQZVRHUZVQY-RSWHRJLYSA-N. The full InChI is InChI=1S/C48H68N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-43(54)50-41(47(56)60-38(33-51)34-52)26-24-25-32-49-42(53)31-29-36(2)28-30-39-45(55)44-40(35-59-48(44)57)37(3)46(39)58-4/h6-7,9-10,12-13,15-16,18-19,21-22,28,38,41,51-52,55H,5,8,11,14,17,20,23-27,29-35H2,1-4H3,(H,49,53)(H,50,54)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,36-28+.

What are the key properties of 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate?

1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate has a molecular weight of 833.08 g/mol, XLogP of 7.79, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]hexanoate is sourced from PubChem (CID 53389563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).