2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C56H76N4O12S2 — CID 126688856

About 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 126688856) has the molecular formula C56H76N4O12S2 and a molecular weight of 1061.37 g/mol. Its IUPAC name is 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 126688856
• Molecular Formula: C56H76N4O12S2
• Molecular Weight: 1061.37 g/mol
• Exact Mass: 1060.49
• IUPAC Name: 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)NCC(=O)OC1CC(C)(C)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)CNC(=O)NC(CCSC)C(=O)O)CC2(C)C)=C(C)C1=O)C(=O)O
• InChI: InChI=1S/C56H76N4O12S2/c1-35(19-15-21-37(3)23-25-41-39(5)49(63)45(31-55(41,7)8)71-47(61)33-57-53(69)59-43(51(65)66)27-29-73-11)17-13-14-18-36(2)20-16-22-38(4)24-26-42-40(6)50(64)46(32-56(42,9)10)72-48(62)34-58-54(70)60-44(52(67)68)28-30-74-12/h13-26,43-46H,27-34H2,1-12H3,(H,65,66)(H,67,68)(H2,57,59,69)(H2,58,60,70)/b14-13+,19-15+,20-16+,25-23+,26-24+,35-17+,36-18+,37-21+,38-22+
• InChIKey: BOSFZIKZWYEXPG-CLGMLUMCSA-N
• XLogP: 9.02
• TPSA: 243.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.37
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 126688856) is 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCC(=O)OC1CC(C)(C)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)CNC(=O)NC(CCSC)C(=O)O)CC2(C)C)=C(C)C1=O)C(=O)O.

What is the InChIKey of 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is BOSFZIKZWYEXPG-CLGMLUMCSA-N. The full InChI is InChI=1S/C56H76N4O12S2/c1-35(19-15-21-37(3)23-25-41-39(5)49(63)45(31-55(41,7)8)71-47(61)33-57-53(69)59-43(51(65)66)27-29-73-11)17-13-14-18-36(2)20-16-22-38(4)24-26-42-40(6)50(64)46(32-56(42,9)10)72-48(62)34-58-54(70)60-44(52(67)68)28-30-74-12/h13-26,43-46H,27-34H2,1-12H3,(H,65,66)(H,67,68)(H2,57,59,69)(H2,58,60,70)/b14-13+,19-15+,20-16+,25-23+,26-24+,35-17+,36-18+,37-21+,38-22+.

What are the key properties of 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?

2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 1061.37 g/mol, XLogP of 9.02, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoylamino]acetyl]oxy-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-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126688856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).