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

C47H88O10 — CID 138251173

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

[2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate (PubChem CID 138251173) has the molecular formula C47H88O10 and a molecular weight of 813.21 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate
• PubChem CID: 138251173
• Molecular Formula: C47H88O10
• Molecular Weight: 813.21 g/mol
• Exact Mass: 812.64
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C47H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h16,18,40-41,44-48,51-53H,3-15,17,19-39H2,1-2H3/b18-16-
• InChIKey: REHWFUBCFCOIAH-VLGSPTGOSA-N
• XLogP: 10.34
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.21
LogP ≤ 5	10.34
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-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate (CID 138251173) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate.

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

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is REHWFUBCFCOIAH-VLGSPTGOSA-N. The full InChI is InChI=1S/C47H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h16,18,40-41,44-48,51-53H,3-15,17,19-39H2,1-2H3/b18-16-.

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

[2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate has a molecular weight of 813.21 g/mol, XLogP of 10.34, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate is sourced from PubChem (CID 138251173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).