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

C67H121NO16 — CID 161221315

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

6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane (PubChem CID 161221315) has the molecular formula C67H121NO16 and a molecular weight of 1196.70 g/mol. Its IUPAC name is 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• PubChem CID: 161221315
• Molecular Formula: C67H121NO16
• Molecular Weight: 1196.70 g/mol
• Exact Mass: 1195.87
• IUPAC Name: 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OCCC2CCCCN2C(=O)OC(C)(C)C)C1C1C2CC(CC2C(=O)O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C57H81NO16.10CH4/c1-24-26-17-31(35(18-26)52(66)73-56(3,4)5)38(24)40-28-20-32(34(22-28)51(65)71-16-14-59)42(40)41-27-19-30(33(21-27)48(60)61)43(41)45-36-23-37(44(45)39-25(2)50(64)72-54(39)68)47(46(36)49(62)63)53(67)70-15-12-29-11-9-10-13-58(29)55(69)74-57(6,7)8;;;;;;;;;;/h24-47,59H,9-23H2,1-8H3,(H,60,61)(H,62,63);10*1H4
• InChIKey: UXNXDYIKUDOSNE-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 246.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.70
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane (CID 161221315) is 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

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

The canonical SMILES for 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane is C.C.C.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OCCC2CCCCN2C(=O)OC(C)(C)C)C1C1C2CC(CC2C(=O)O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.

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

The InChIKey is UXNXDYIKUDOSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H81NO16.10CH4/c1-24-26-17-31(35(18-26)52(66)73-56(3,4)5)38(24)40-28-20-32(34(22-28)51(65)71-16-14-59)42(40)41-27-19-30(33(21-27)48(60)61)43(41)45-36-23-37(44(45)39-25(2)50(64)72-54(39)68)47(46(36)49(62)63)53(67)70-15-12-29-11-9-10-13-58(29)55(69)74-57(6,7)8;;;;;;;;;;/h24-47,59H,9-23H2,1-8H3,(H,60,61)(H,62,63);10*1H4.

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

6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane has a molecular weight of 1196.70 g/mol, XLogP of 13.25, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane is sourced from PubChem (CID 161221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).