[(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

C54H82O6 — CID 163051518

About [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

[(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (PubChem CID 163051518) has the molecular formula C54H82O6 and a molecular weight of 827.24 g/mol. Its IUPAC name is [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
• PubChem CID: 163051518
• Molecular Formula: C54H82O6
• Molecular Weight: 827.24 g/mol
• Exact Mass: 826.61
• IUPAC Name: [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
• InChI: InChI=1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)59-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54-52(9,10)39-47(56)40-53(54,11)60-54/h23-32,34-37,47-48,56H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36-,42-27+,43-28+,44-31+,45-32-/t47-,48+,53+,54-/m0/s1
• InChIKey: MZOHCPDYGCBVKH-SXJCGIHASA-N
• XLogP: 13.84
• TPSA: 93.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.24
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (CID 163051518) is [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.

What is the SMILES notation for [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The canonical SMILES for [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.

What is the InChIKey of [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The InChIKey is MZOHCPDYGCBVKH-SXJCGIHASA-N. The full InChI is InChI=1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)59-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54-52(9,10)39-47(56)40-53(54,11)60-54/h23-32,34-37,47-48,56H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36-,42-27+,43-28+,44-31+,45-32-/t47-,48+,53+,54-/m0/s1.

What are the key properties of [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

[(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate has a molecular weight of 827.24 g/mol, XLogP of 13.84, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is sourced from PubChem (CID 163051518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).