[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate

C61H70F6N6O9 — CID 176574080

About [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate

[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 176574080) has the molecular formula C61H70F6N6O9 and a molecular weight of 1145.25 g/mol. Its IUPAC name is [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 176574080
• Molecular Formula: C61H70F6N6O9
• Molecular Weight: 1145.25 g/mol
• Exact Mass: 1144.51
• IUPAC Name: [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)OCC(COC(=O)c2cc(C)nc(N3CCC(COc4ccccc4C(F)(F)F)C3)n2)COC(=O)c2cc(C)nc(N3CCC(COc4ccccc4C(F)(F)F)C3)n2)C(C)(C)CCC1
• InChI: InChI=1S/C61H70F6N6O9/c1-39(21-22-47-41(3)16-13-26-59(47,6)7)14-12-15-40(2)25-29-77-58(76)82-38-46(36-80-54(74)50-30-42(4)68-56(70-50)72-27-23-44(32-72)34-78-52-19-10-8-17-48(52)60(62,63)64)37-81-55(75)51-31-43(5)69-57(71-51)73-28-24-45(33-73)35-79-53-20-11-9-18-49(53)61(65,66)67/h8-12,14-15,17-22,25,30-31,44-46H,13,16,23-24,26-29,32-38H2,1-7H3/b15-12+,22-21+,39-14+,40-25+
• InChIKey: BNVHGPXIRIBQNT-XMSJJWSMSA-N
• XLogP: 13.05
• TPSA: 164.63 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.25
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 176574080) is [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)OCC(COC(=O)c2cc(C)nc(N3CCC(COc4ccccc4C(F)(F)F)C3)n2)COC(=O)c2cc(C)nc(N3CCC(COc4ccccc4C(F)(F)F)C3)n2)C(C)(C)CCC1.

What is the InChIKey of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The InChIKey is BNVHGPXIRIBQNT-XMSJJWSMSA-N. The full InChI is InChI=1S/C61H70F6N6O9/c1-39(21-22-47-41(3)16-13-26-59(47,6)7)14-12-15-40(2)25-29-77-58(76)82-38-46(36-80-54(74)50-30-42(4)68-56(70-50)72-27-23-44(32-72)34-78-52-19-10-8-17-48(52)60(62,63)64)37-81-55(75)51-31-43(5)69-57(71-51)73-28-24-45(33-73)35-79-53-20-11-9-18-49(53)61(65,66)67/h8-12,14-15,17-22,25,30-31,44-46H,13,16,23-24,26-29,32-38H2,1-7H3/b15-12+,22-21+,39-14+,40-25+.

What are the key properties of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate?

[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 1145.25 g/mol, XLogP of 13.05, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]carbonyloxymethyl]-3-[6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carbonyl]oxypropyl] 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 176574080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).