3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid

C62H88N4O12 — CID 126688852

About 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid

3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid (PubChem CID 126688852) has the molecular formula C62H88N4O12 and a molecular weight of 1081.40 g/mol. Its IUPAC name is 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid
• PubChem CID: 126688852
• Molecular Formula: C62H88N4O12
• Molecular Weight: 1081.40 g/mol
• Exact Mass: 1080.64
• IUPAC Name: 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic 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)CNC(=O)NCC(CC(=O)O)CC(C)C)CC2(C)C)C(C)(C)CC(OC(=O)CNC(=O)NCC(CC(=O)O)CC(C)C)C1=O
• InChI: InChI=1S/C62H88N4O12/c1-39(2)29-47(31-53(67)68)35-63-59(75)65-37-55(71)77-51-33-61(11,12)49(45(9)57(51)73)27-25-43(7)23-17-21-41(5)19-15-16-20-42(6)22-18-24-44(8)26-28-50-46(10)58(74)52(34-62(50,13)14)78-56(72)38-66-60(76)64-36-48(30-40(3)4)32-54(69)70/h15-28,39-40,47-48,51-52H,29-38H2,1-14H3,(H,67,68)(H,69,70)(H2,63,65,75)(H2,64,66,76)/b16-15+,21-17+,22-18+,27-25+,28-26+,41-19+,42-20+,43-23+,44-24+
• InChIKey: SPVPVKROSHELGS-QWWSMCMKSA-N
• XLogP: 10.88
• TPSA: 243.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.40
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	6
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 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid?

The IUPAC name of 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid (CID 126688852) is 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid.

What is the SMILES notation for 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid?

The canonical SMILES for 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic 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)CNC(=O)NCC(CC(=O)O)CC(C)C)CC2(C)C)C(C)(C)CC(OC(=O)CNC(=O)NCC(CC(=O)O)CC(C)C)C1=O.

What is the InChIKey of 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid?

The InChIKey is SPVPVKROSHELGS-QWWSMCMKSA-N. The full InChI is InChI=1S/C62H88N4O12/c1-39(2)29-47(31-53(67)68)35-63-59(75)65-37-55(71)77-51-33-61(11,12)49(45(9)57(51)73)27-25-43(7)23-17-21-41(5)19-15-16-20-42(6)22-18-24-44(8)26-28-50-46(10)58(74)52(34-62(50,13)14)78-56(72)38-66-60(76)64-36-48(30-40(3)4)32-54(69)70/h15-28,39-40,47-48,51-52H,29-38H2,1-14H3,(H,67,68)(H,69,70)(H2,63,65,75)(H2,64,66,76)/b16-15+,21-17+,22-18+,27-25+,28-26+,41-19+,42-20+,43-23+,44-24+.

What are the key properties of 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid?

3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid has a molecular weight of 1081.40 g/mol, XLogP of 10.88, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[2-(carboxymethyl)-4-methylpentyl]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]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 126688852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).