[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate

C39H51ClF3N7O5 — CID 162567827

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate (PubChem CID 162567827) has the molecular formula C39H51ClF3N7O5 and a molecular weight of 790.33 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate
• PubChem CID: 162567827
• Molecular Formula: C39H51ClF3N7O5
• Molecular Weight: 790.33 g/mol
• Exact Mass: 789.36
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1COC(=O)N1CCCOc2ccc(cc2Cl)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCC(C)(C)C1
• InChI: InChI=1S/C39H51ClF3N7O5/c1-24(2)30-13-7-25(3)17-28(30)20-54-37(52)50-15-6-16-53-32-14-8-26(18-31(32)40)19-44-34-47-35(49-36(48-34)55-23-39(41,42)43)46-29-11-9-27(10-12-29)33(51)45-21-38(4,5)22-50/h8-12,14,18,24-25,28,30H,6-7,13,15-17,19-23H2,1-5H3,(H,45,51)(H2,44,46,47,48,49)/t25-,28?,30+/m1/s1
• InChIKey: VQNMOMXFYUOJNH-DJHFWHLDSA-N
• XLogP: 8.51
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.33
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate (CID 162567827) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate.

What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate?

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate is CC(C)[C@@H]1CC[C@@H](C)CC1COC(=O)N1CCCOc2ccc(cc2Cl)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCC(C)(C)C1.

What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate?

The InChIKey is VQNMOMXFYUOJNH-DJHFWHLDSA-N. The full InChI is InChI=1S/C39H51ClF3N7O5/c1-24(2)30-13-7-25(3)17-28(30)20-54-37(52)50-15-6-16-53-32-14-8-26(18-31(32)40)19-44-34-47-35(49-36(48-34)55-23-39(41,42)43)46-29-11-9-27(10-12-29)33(51)45-21-38(4,5)22-50/h8-12,14,18,24-25,28,30H,6-7,13,15-17,19-23H2,1-5H3,(H,45,51)(H2,44,46,47,48,49)/t25-,28?,30+/m1/s1.

What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate?

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate has a molecular weight of 790.33 g/mol, XLogP of 8.51, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaene-18-carboxylate is sourced from PubChem (CID 162567827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).