[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

C58H93NO5 — CID 165402721

About [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 165402721) has the molecular formula C58H93NO5 and a molecular weight of 884.38 g/mol. Its IUPAC name is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 165402721
• Molecular Formula: C58H93NO5
• Molecular Weight: 884.38 g/mol
• Exact Mass: 883.71
• IUPAC Name: [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C58H93NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-49(41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)64-56(60)55(48-63-58(3,4)5)59-57(61)62-47-54-52-45-39-37-43-50(52)51-44-38-40-46-53(51)54/h20-23,37-40,43-46,49,54-55H,6-19,24-36,41-42,47-48H2,1-5H3,(H,59,61)/b22-20-,23-21-/t49?,55-/m0/s1
• InChIKey: UJNCAIKUYBCNLB-SWVIBCDISA-N
• XLogP: 17.09
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.38
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 165402721) is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is UJNCAIKUYBCNLB-SWVIBCDISA-N. The full InChI is InChI=1S/C58H93NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-49(41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)64-56(60)55(48-63-58(3,4)5)59-57(61)62-47-54-52-45-39-37-43-50(52)51-44-38-40-46-53(51)54/h20-23,37-40,43-46,49,54-55H,6-19,24-36,41-42,47-48H2,1-5H3,(H,59,61)/b22-20-,23-21-/t49?,55-/m0/s1.

What are the key properties of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 884.38 g/mol, XLogP of 17.09, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 165402721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).