[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate

C56H70N6O8 — CID 126688728

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate (PubChem CID 126688728) has the molecular formula C56H70N6O8 and a molecular weight of 955.21 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate
• PubChem CID: 126688728
• Molecular Formula: C56H70N6O8
• Molecular Weight: 955.21 g/mol
• Exact Mass: 954.53
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-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(OC(=O)CCCNC(=O)n3ccnc3)CC2(C)C)C(C)(C)CC(OC(=O)CCCNC(=O)n2ccnc2)C1=O
• InChI: InChI=1S/C56H70N6O8/c1-39(19-13-21-41(3)25-27-45-43(5)51(65)47(35-55(45,7)8)69-49(63)23-15-29-59-53(67)61-33-31-57-37-61)17-11-12-18-40(2)20-14-22-42(4)26-28-46-44(6)52(66)48(36-56(46,9)10)70-50(64)24-16-30-60-54(68)62-34-32-58-38-62/h11-14,17-22,25-28,31-34,37-38,47-48H,15-16,23-24,29-30,35-36H2,1-10H3,(H,59,67)(H,60,68)/b12-11+,19-13+,20-14+,27-25+,28-26+,39-17+,40-18+,41-21+,42-22+
• InChIKey: MJYKKGJTIWLFQQ-SEPZCQTPSA-N
• XLogP: 10.48
• TPSA: 180.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.21
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate (CID 126688728) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-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(OC(=O)CCCNC(=O)n3ccnc3)CC2(C)C)C(C)(C)CC(OC(=O)CCCNC(=O)n2ccnc2)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate?

The InChIKey is MJYKKGJTIWLFQQ-SEPZCQTPSA-N. The full InChI is InChI=1S/C56H70N6O8/c1-39(19-13-21-41(3)25-27-45-43(5)51(65)47(35-55(45,7)8)69-49(63)23-15-29-59-53(67)61-33-31-57-37-61)17-11-12-18-40(2)20-14-22-42(4)26-28-46-44(6)52(66)48(36-56(46,9)10)70-50(64)24-16-30-60-54(68)62-34-32-58-38-62/h11-14,17-22,25-28,31-34,37-38,47-48H,15-16,23-24,29-30,35-36H2,1-10H3,(H,59,67)(H,60,68)/b12-11+,19-13+,20-14+,27-25+,28-26+,39-17+,40-18+,41-21+,42-22+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate has a molecular weight of 955.21 g/mol, XLogP of 10.48, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(imidazole-1-carbonylamino)butanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(imidazole-1-carbonylamino)butanoate is sourced from PubChem (CID 126688728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).