1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate

C81H118O17 — CID 90273532

About 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate

1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate (PubChem CID 90273532) has the molecular formula C81H118O17 and a molecular weight of 1363.82 g/mol. Its IUPAC name is 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate
• PubChem CID: 90273532
• Molecular Formula: C81H118O17
• Molecular Weight: 1363.82 g/mol
• Exact Mass: 1362.84
• IUPAC Name: 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate
• SMILES: CCC1(OC(=O)C(C)(CC2C3CCC(C3)C2C)CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(=O)OC(CC(=O)OC(C)(C)C)C2CC3C=CC2C3)C(=O)OC23CC4CC(CC(O)(C4)C2)C3)C(=O)OC2C3CC4C(=O)OC2C4C3)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CCCC1
• InChI: InChI=1S/C81H118O17/c1-13-80(20-14-15-21-80)97-69(87)74(8,38-60-45(2)51-18-19-53(60)30-51)41-77(11,70(88)96-78(12)55-25-47-22-48(27-55)28-56(78)26-47)43-76(10,68(86)94-64-54-31-58-59(32-54)66(84)93-65(58)64)42-75(9,71(89)98-81-36-49-23-50(37-81)35-79(90,34-49)44-81)40-73(6,7)67(85)91-39-63(83)92-61(33-62(82)95-72(3,4)5)57-29-46-16-17-52(57)24-46/h16-17,45-61,64-65,90H,13-15,18-44H2,1-12H3
• InChIKey: MQUNQSCRVBATPE-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 230.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.82
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate?

The IUPAC name of 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate (CID 90273532) is 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate.

What is the SMILES notation for 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate?

The canonical SMILES for 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate is CCC1(OC(=O)C(C)(CC2C3CCC(C3)C2C)CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(=O)OC(CC(=O)OC(C)(C)C)C2CC3C=CC2C3)C(=O)OC23CC4CC(CC(O)(C4)C2)C3)C(=O)OC2C3CC4C(=O)OC2C4C3)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CCCC1.

What is the InChIKey of 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate?

The InChIKey is MQUNQSCRVBATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H118O17/c1-13-80(20-14-15-21-80)97-69(87)74(8,38-60-45(2)51-18-19-53(60)30-51)41-77(11,70(88)96-78(12)55-25-47-22-48(27-55)28-56(78)26-47)43-76(10,68(86)94-64-54-31-58-59(32-54)66(84)93-65(58)64)42-75(9,71(89)98-81-36-49-23-50(37-81)35-79(90,34-49)44-81)40-73(6,7)67(85)91-39-63(83)92-61(33-62(82)95-72(3,4)5)57-29-46-16-17-52(57)24-46/h16-17,45-61,64-65,90H,13-15,18-44H2,1-12H3.

What are the key properties of 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate?

1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate has a molecular weight of 1363.82 g/mol, XLogP of 14.21, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 90273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).