[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate

C54H100O15 — CID 138184643

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate (PubChem CID 138184643) has the molecular formula C54H100O15 and a molecular weight of 989.38 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate
• PubChem CID: 138184643
• Molecular Formula: C54H100O15
• Molecular Weight: 989.38 g/mol
• Exact Mass: 988.71
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C54H100O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-26-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h12,14,42-44,47-55,58-63H,3-11,13,15-41H2,1-2H3/b14-12-
• InChIKey: JFOUJBWOYMJJKY-OWBHPGMISA-N
• XLogP: 8.55
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.38
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate (CID 138184643) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?

The InChIKey is JFOUJBWOYMJJKY-OWBHPGMISA-N. The full InChI is InChI=1S/C54H100O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-26-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h12,14,42-44,47-55,58-63H,3-11,13,15-41H2,1-2H3/b14-12-.

What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?

[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate has a molecular weight of 989.38 g/mol, XLogP of 8.55, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138184643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).