[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C72H102N2O6 — CID 165402743

About [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 165402743) has the molecular formula C72H102N2O6 and a molecular weight of 1091.62 g/mol. Its IUPAC name is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
• PubChem CID: 165402743
• Molecular Formula: C72H102N2O6
• Molecular Weight: 1091.62 g/mol
• Exact Mass: 1090.77
• IUPAC Name: [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C72H102N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-58(44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)80-70(75)69(74-72(77)79-57-68-65-52-40-36-48-61(65)62-49-37-41-53-66(62)68)54-42-43-55-73-71(76)78-56-67-63-50-38-34-46-59(63)60-47-35-39-51-64(60)67/h17-20,34-41,46-53,58,67-69H,3-16,21-33,42-45,54-57H2,1-2H3,(H,73,76)(H,74,77)/b19-17-,20-18-/t58?,69-/m0/s1
• InChIKey: MMSZPRNTAPOYOF-BQMGFASJSA-N
• XLogP: 19.98
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.62
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 165402743) is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The canonical SMILES for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

The InChIKey is MMSZPRNTAPOYOF-BQMGFASJSA-N. The full InChI is InChI=1S/C72H102N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-58(44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)80-70(75)69(74-72(77)79-57-68-65-52-40-36-48-61(65)62-49-37-41-53-66(62)68)54-42-43-55-73-71(76)78-56-67-63-50-38-34-46-59(63)60-47-35-39-51-64(60)67/h17-20,34-41,46-53,58,67-69H,3-16,21-33,42-45,54-57H2,1-2H3,(H,73,76)(H,74,77)/b19-17-,20-18-/t58?,69-/m0/s1.

What are the key properties of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 1091.62 g/mol, XLogP of 19.98, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 165402743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).