4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid

C47H59NO10 — CID 157238217

About 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid

4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid (PubChem CID 157238217) has the molecular formula C47H59NO10 and a molecular weight of 797.99 g/mol. Its IUPAC name is 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid
• PubChem CID: 157238217
• Molecular Formula: C47H59NO10
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.41
• IUPAC Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid
• 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)NCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)O)C1=O
• InChI: InChI=1S/C47H59NO10/c1-30(17-13-19-32(3)21-23-36-34(5)43(54)38(27-46(36,7)8)57-42(53)26-25-40(49)50)15-11-12-16-31(2)18-14-20-33(4)22-24-37-35(6)44(55)39(28-47(37,9)10)58-45(56)48-29-41(51)52/h11-24,38-39H,25-29H2,1-10H3,(H,48,56)(H,49,50)(H,51,52)/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+
• InChIKey: DVLUWUXICWYJDK-HRQWFPHUSA-N
• XLogP: 9.14
• TPSA: 173.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid (CID 157238217) is 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid 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)NCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)O)C1=O.

What is the InChIKey of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid?

The InChIKey is DVLUWUXICWYJDK-HRQWFPHUSA-N. The full InChI is InChI=1S/C47H59NO10/c1-30(17-13-19-32(3)21-23-36-34(5)43(54)38(27-46(36,7)8)57-42(53)26-25-40(49)50)15-11-12-16-31(2)18-14-20-33(4)22-24-37-35(6)44(55)39(28-47(37,9)10)58-45(56)48-29-41(51)52/h11-24,38-39H,25-29H2,1-10H3,(H,48,56)(H,49,50)(H,51,52)/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+.

What are the key properties of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid?

4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid has a molecular weight of 797.99 g/mol, XLogP of 9.14, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethylcarbamoyloxy)-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]oxy-4-oxobutanoic acid is sourced from PubChem (CID 157238217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).