[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

C49H90O10 — CID 138149149

About [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (PubChem CID 138149149) has the molecular formula C49H90O10 and a molecular weight of 839.25 g/mol. Its IUPAC name is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
• PubChem CID: 138149149
• Molecular Formula: C49H90O10
• Molecular Weight: 839.25 g/mol
• Exact Mass: 838.65
• IUPAC Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C49H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h10,12,16,18,42-43,46-50,53-55H,3-9,11,13-15,17,19-41H2,1-2H3/b12-10-,18-16-
• InChIKey: DZIZIQAEDIJWCO-XOMYGGGSSA-N
• XLogP: 10.89
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.25
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
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 [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The IUPAC name of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate (CID 138149149) is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate.

What is the SMILES notation for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The canonical SMILES for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

The InChIKey is DZIZIQAEDIJWCO-XOMYGGGSSA-N. The full InChI is InChI=1S/C49H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h10,12,16,18,42-43,46-50,53-55H,3-9,11,13-15,17,19-41H2,1-2H3/b12-10-,18-16-.

What are the key properties of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate?

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate has a molecular weight of 839.25 g/mol, XLogP of 10.89, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate is sourced from PubChem (CID 138149149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).