3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid

C48H64N2O9 — CID 25095686

About 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid

3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid (PubChem CID 25095686) has the molecular formula C48H64N2O9 and a molecular weight of 813.04 g/mol. Its IUPAC name is 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid
• PubChem CID: 25095686
• Molecular Formula: C48H64N2O9
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.46
• IUPAC Name: 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic 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)NCCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)NCCC(=O)O)C1
• InChI: InChI=1S/C48H64N2O9/c1-32(17-13-19-34(3)21-23-39-36(5)29-38(30-47(39,7)8)58-45(56)49-27-25-42(51)52)15-11-12-16-33(2)18-14-20-35(4)22-24-40-37(6)44(55)41(31-48(40,9)10)59-46(57)50-28-26-43(53)54/h11-24,38,41H,25-31H2,1-10H3,(H,49,56)(H,50,57)(H,51,52)(H,53,54)/b12-11+,17-13+,18-14+,23-21+,24-22+,32-15+,33-16+,34-19+,35-20+
• InChIKey: YFXKWMPEEKGQBG-ZMRUBSEXSA-N
• XLogP: 10.14
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid (CID 25095686) is 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic 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)NCCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)NCCC(=O)O)C1.

What is the InChIKey of 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid?

The InChIKey is YFXKWMPEEKGQBG-ZMRUBSEXSA-N. The full InChI is InChI=1S/C48H64N2O9/c1-32(17-13-19-34(3)21-23-39-36(5)29-38(30-47(39,7)8)58-45(56)49-27-25-42(51)52)15-11-12-16-33(2)18-14-20-35(4)22-24-40-37(6)44(55)41(31-48(40,9)10)59-46(57)50-28-26-43(53)54/h11-24,38,41H,25-31H2,1-10H3,(H,49,56)(H,50,57)(H,51,52)(H,53,54)/b12-11+,17-13+,18-14+,23-21+,24-22+,32-15+,33-16+,34-19+,35-20+.

What are the key properties of 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid?

3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid has a molecular weight of 813.04 g/mol, XLogP of 10.14, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-carboxyethylcarbamoyloxy)-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-trimethylcyclohex-3-en-1-yl]oxycarbonylamino]propanoic acid is sourced from PubChem (CID 25095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).