[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate

C62H76N4O8 — CID 167146382

About [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate

[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate (PubChem CID 167146382) has the molecular formula C62H76N4O8 and a molecular weight of 1005.31 g/mol. Its IUPAC name is [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate.

Molecular Properties

• Compound Name: [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate
• PubChem CID: 167146382
• Molecular Formula: C62H76N4O8
• Molecular Weight: 1005.31 g/mol
• Exact Mass: 1004.57
• IUPAC Name: [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)C(NC(=O)c3cccnc3)C(C)C)CC2(C)C)C(C)(C)C[C@H](OC(=O)C(NC(=O)c2cccnc2)C(C)C)C1=O
• InChI: InChI=1S/C62H76N4O8/c1-39(2)53(65-57(69)47-27-19-33-63-37-47)59(71)73-51-35-61(11,12)49(45(9)55(51)67)31-29-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)30-32-50-46(10)56(68)52(36-62(50,13)14)74-60(72)54(40(3)4)66-58(70)48-28-20-34-64-38-48/h15-34,37-40,51-54H,35-36H2,1-14H3,(H,65,69)(H,66,70)/b16-15+,23-17+,24-18+,31-29+,32-30+,41-21+,42-22+,43-25+,44-26+/t51-,52-,53?,54?/m0/s1
• InChIKey: CNLLZUWVKJBPEB-OHSNLOMGSA-N
• XLogP: 11.71
• TPSA: 170.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.31
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The IUPAC name of [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate (CID 167146382) is [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate.

What is the SMILES notation for [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The canonical SMILES for [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)C(NC(=O)c3cccnc3)C(C)C)CC2(C)C)C(C)(C)C[C@H](OC(=O)C(NC(=O)c2cccnc2)C(C)C)C1=O.

What is the InChIKey of [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The InChIKey is CNLLZUWVKJBPEB-OHSNLOMGSA-N. The full InChI is InChI=1S/C62H76N4O8/c1-39(2)53(65-57(69)47-27-19-33-63-37-47)59(71)73-51-35-61(11,12)49(45(9)55(51)67)31-29-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)30-32-50-46(10)56(68)52(36-62(50,13)14)74-60(72)54(40(3)4)66-58(70)48-28-20-34-64-38-48/h15-34,37-40,51-54H,35-36H2,1-14H3,(H,65,69)(H,66,70)/b16-15+,23-17+,24-18+,31-29+,32-30+,41-21+,42-22+,43-25+,44-26+/t51-,52-,53?,54?/m0/s1.

What are the key properties of [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate has a molecular weight of 1005.31 g/mol, XLogP of 11.71, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[3-methyl-2-(pyridine-3-carbonylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-methyl-2-(pyridine-3-carbonylamino)butanoate is sourced from PubChem (CID 167146382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).