3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid

C81H122O12 — CID 88986216

About 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid

3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid (PubChem CID 88986216) has the molecular formula C81H122O12 and a molecular weight of 1287.85 g/mol. Its IUPAC name is 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid
• PubChem CID: 88986216
• Molecular Formula: C81H122O12
• Molecular Weight: 1287.85 g/mol
• Exact Mass: 1286.89
• IUPAC Name: 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid
• SMILES: CCCCCCCCC1CCC(CCCCCC)C(CCCCCCC(=O)OCC(CC)C2CC3CC2C2CC(COC(=O)c4cccc(C(=O)O)c4)CC32)C1CCCCCCC(=O)OCC(CCC)C1CC2C[C@@H]1C1CC(COC(=O)c3cccc(C(=O)O)c3)CC21
• InChI: InChI=1S/C81H122O12/c1-5-9-11-13-14-20-29-58-39-38-57(28-19-12-10-6-2)66(34-21-15-17-23-36-76(82)90-52-56(8-4)70-46-64-48-74(70)72-42-54(40-68(64)72)50-92-80(88)61-32-25-30-59(44-61)78(84)85)67(58)35-22-16-18-24-37-77(83)91-53-63(27-7-3)71-47-65-49-75(71)73-43-55(41-69(65)73)51-93-81(89)62-33-26-31-60(45-62)79(86)87/h25-26,30-33,44-45,54-58,63-75H,5-24,27-29,34-43,46-53H2,1-4H3,(H,84,85)(H,86,87)/t54?,55?,56?,57?,58?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-/m0/s1
• InChIKey: UHGKXZKSTKVIQO-VXEJESOFSA-N
• XLogP: 19.88
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.85
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid?

The IUPAC name of 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid (CID 88986216) is 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid.

What is the SMILES notation for 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid?

The canonical SMILES for 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid is CCCCCCCCC1CCC(CCCCCC)C(CCCCCCC(=O)OCC(CC)C2CC3CC2C2CC(COC(=O)c4cccc(C(=O)O)c4)CC32)C1CCCCCCC(=O)OCC(CCC)C1CC2C[C@@H]1C1CC(COC(=O)c3cccc(C(=O)O)c3)CC21.

What is the InChIKey of 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid?

The InChIKey is UHGKXZKSTKVIQO-VXEJESOFSA-N. The full InChI is InChI=1S/C81H122O12/c1-5-9-11-13-14-20-29-58-39-38-57(28-19-12-10-6-2)66(34-21-15-17-23-36-76(82)90-52-56(8-4)70-46-64-48-74(70)72-42-54(40-68(64)72)50-92-80(88)61-32-25-30-59(44-61)78(84)85)67(58)35-22-16-18-24-37-77(83)91-53-63(27-7-3)71-47-65-49-75(71)73-43-55(41-69(65)73)51-93-81(89)62-33-26-31-60(45-62)79(86)87/h25-26,30-33,44-45,54-58,63-75H,5-24,27-29,34-43,46-53H2,1-4H3,(H,84,85)(H,86,87)/t54?,55?,56?,57?,58?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75-/m0/s1.

What are the key properties of 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid?

3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid has a molecular weight of 1287.85 g/mol, XLogP of 19.88, 43 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[1-[7-[2-[7-[2-[(7R)-4-[(3-carboxybenzoyl)oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]pentoxy]-7-oxoheptyl]-6-hexyl-3-octylcyclohexyl]heptanoyloxy]butan-2-yl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 88986216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).