5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C65H97NO16 — CID 59917821

About 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59917821) has the molecular formula C65H97NO16 and a molecular weight of 1148.48 g/mol. Its IUPAC name is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 59917821
• Molecular Formula: C65H97NO16
• Molecular Weight: 1148.48 g/mol
• Exact Mass: 1147.68
• IUPAC Name: 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCCC1CCCCN1C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C
• InChI: InChI=1S/C65H97NO16/c1-31-33-20-41(52(21-33)59(73)80-63(3,4)5)37(31)26-39-35-23-43(51(25-35)57(71)78-19-17-67)44(39)28-40-34-22-42(50(24-34)55(68)69)45(40)29-47-46(27-38-32(2)56(70)79-58(38)72)48-30-49(47)54(61(75)81-64(6,7)8)53(48)60(74)77-18-15-36-14-12-13-16-66(36)62(76)82-65(9,10)11/h31-54,67H,12-30H2,1-11H3,(H,68,69)
• InChIKey: SBOJZSYOQRPFTB-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 235.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.48
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 59917821) is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCCC1CCCCN1C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C.

What is the InChIKey of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is SBOJZSYOQRPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H97NO16/c1-31-33-20-41(52(21-33)59(73)80-63(3,4)5)37(31)26-39-35-23-43(51(25-35)57(71)78-19-17-67)44(39)28-40-34-22-42(50(24-34)55(68)69)45(40)29-47-46(27-38-32(2)56(70)79-58(38)72)48-30-49(47)54(61(75)81-64(6,7)8)53(48)60(74)77-18-15-36-14-12-13-16-66(36)62(76)82-65(9,10)11/h31-54,67H,12-30H2,1-11H3,(H,68,69).

What are the key properties of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1148.48 g/mol, XLogP of 9.71, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59917821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).