[8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate

C52H81NO10 — CID 59986690

About [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate

[8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate (PubChem CID 59986690) has the molecular formula C52H81NO10 and a molecular weight of 880.22 g/mol. Its IUPAC name is [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate.

Molecular Properties

• Compound Name: [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate
• PubChem CID: 59986690
• Molecular Formula: C52H81NO10
• Molecular Weight: 880.22 g/mol
• Exact Mass: 879.59
• IUPAC Name: [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1CC(C(C)C(OC)/C(C)=C/C(C)=C/C(C)=C/c2coc(C)n2)OC(=O)C2OC2CC2CC(=O)OC(C2)C(C)CCC2OC12C
• InChI: InChI=1S/C52H81NO10/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47(54)62-46-32-43(38(6)49(57-9)37(5)27-34(2)26-35(3)28-41-33-58-39(7)53-41)61-51(56)50-44(60-50)30-40-29-42(59-48(55)31-40)36(4)24-25-45-52(46,8)63-45/h26-28,33,36,38,40,42-46,49-50H,10-25,29-32H2,1-9H3/b34-26+,35-28+,37-27+
• InChIKey: FTLZDIKVSXACKT-GLGAPQRISA-N
• XLogP: 11.69
• TPSA: 139.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.22
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate?

The IUPAC name of [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate (CID 59986690) is [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate.

What is the SMILES notation for [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate?

The canonical SMILES for [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC(C(C)C(OC)/C(C)=C/C(C)=C/C(C)=C/c2coc(C)n2)OC(=O)C2OC2CC2CC(=O)OC(C2)C(C)CCC2OC12C.

What is the InChIKey of [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate?

The InChIKey is FTLZDIKVSXACKT-GLGAPQRISA-N. The full InChI is InChI=1S/C52H81NO10/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47(54)62-46-32-43(38(6)49(57-9)37(5)27-34(2)26-35(3)28-41-33-58-39(7)53-41)61-51(56)50-44(60-50)30-40-29-42(59-48(55)31-40)36(4)24-25-45-52(46,8)63-45/h26-28,33,36,38,40,42-46,49-50H,10-25,29-32H2,1-9H3/b34-26+,35-28+,37-27+.

What are the key properties of [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate?

[8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate has a molecular weight of 880.22 g/mol, XLogP of 11.69, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(4E,6E,8E)-3-methoxy-4,6,8-trimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicosan-10-yl] hexadecanoate is sourced from PubChem (CID 59986690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).