[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

C56H98O14 — CID 164506858

About [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (PubChem CID 164506858) has the molecular formula C56H98O14 and a molecular weight of 995.39 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 164506858
• Molecular Formula: C56H98O14
• Molecular Weight: 995.39 g/mol
• Exact Mass: 994.70
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-65-42-45(68-48(58)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)43-66-55-54(64)52(62)50(60)47(70-55)44-67-56-53(63)51(61)49(59)46(41-57)69-56/h5,7,11,13,17,19,22-23,26,28,45-47,49-57,59-64H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-44H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,28-26-
• InChIKey: ZSTWAPFAVUISAT-MRYVCTGMSA-N
• XLogP: 8.91
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.39
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (CID 164506858) is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The InChIKey is ZSTWAPFAVUISAT-MRYVCTGMSA-N. The full InChI is InChI=1S/C56H98O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-65-42-45(68-48(58)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)43-66-55-54(64)52(62)50(60)47(70-55)44-67-56-53(63)51(61)49(59)46(41-57)69-56/h5,7,11,13,17,19,22-23,26,28,45-47,49-57,59-64H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-44H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,28-26-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate has a molecular weight of 995.39 g/mol, XLogP of 8.91, 43 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 164506858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).