(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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

C116H126Cl3F6N21O21 — CID 159399690

About (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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

(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 159399690) has the molecular formula C116H126Cl3F6N21O21 and a molecular weight of 2370.76 g/mol. Its IUPAC name is (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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: (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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: 159399690
• Molecular Formula: C116H126Cl3F6N21O21
• Molecular Weight: 2370.76 g/mol
• Exact Mass: 2367.84
• IUPAC Name: (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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: CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCC(F)(F)F)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1.CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCc4ccc(C(C)C)cc4)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1.CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCc4ccc(C(F)(F)F)cc4)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1
• InChI: InChI=1S/C42H48ClN7O7.C40H41ClF3N7O7.C34H37ClF3N7O7/c1-26(2)30-10-7-28(8-11-30)22-55-40-48-38-44-21-29-9-16-34(33(43)20-29)54-18-6-17-50(41(53)56-23-35-27(3)19-36(51)57-35)25-42(4,5)24-45-37(52)31-12-14-32(15-13-31)46-39(47-38)49-40;1-24-17-33(52)58-32(24)21-57-38(54)51-15-4-16-55-31-14-7-26(18-30(31)41)19-45-35-48-36(47-29-12-8-27(9-13-29)34(53)46-22-39(2,3)23-51)50-37(49-35)56-20-25-5-10-28(11-6-25)40(42,43)44;1-20-13-27(46)52-26(20)16-50-32(48)45-11-4-12-49-25-10-5-21(14-24(25)35)15-39-29-42-30(44-31(43-29)51-19-34(36,37)38)41-23-8-6-22(7-9-23)28(47)40-17-33(2,3)18-45/h7-16,20,26H,6,17-19,21-25H2,1-5H3,(H,45,52)(H2,44,46,47,48,49);5-14,18H,4,15-17,19-23H2,1-3H3,(H,46,53)(H2,45,47,48,49,50);5-10,14H,4,11-13,15-19H2,1-3H3,(H,40,47)(H2,39,41,42,43,44)
• InChIKey: LNEIHWUGCYJRQM-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 498.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.76
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 159399690) is (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCC(F)(F)F)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1.CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCc4ccc(C(C)C)cc4)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1.CC1=C(COC(=O)N2CCCOc3ccc(cc3Cl)CNc3nc(nc(OCc4ccc(C(F)(F)F)cc4)n3)Nc3ccc(cc3)C(=O)NCC(C)(C)C2)OC(=O)C1.

What is the InChIKey of (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 LNEIHWUGCYJRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN7O7.C40H41ClF3N7O7.C34H37ClF3N7O7/c1-26(2)30-10-7-28(8-11-30)22-55-40-48-38-44-21-29-9-16-34(33(43)20-29)54-18-6-17-50(41(53)56-23-35-27(3)19-36(51)57-35)25-42(4,5)24-45-37(52)31-12-14-32(15-13-31)46-39(47-38)49-40;1-24-17-33(52)58-32(24)21-57-38(54)51-15-4-16-55-31-14-7-26(18-30(31)41)19-45-35-48-36(47-29-12-8-27(9-13-29)34(53)46-22-39(2,3)23-51)50-37(49-35)56-20-25-5-10-28(11-6-25)40(42,43)44;1-20-13-27(46)52-26(20)16-50-32(48)45-11-4-12-49-25-10-5-21(14-24(25)35)15-39-29-42-30(44-31(43-29)51-19-34(36,37)38)41-23-8-6-22(7-9-23)28(47)40-17-33(2,3)18-45/h7-16,20,26H,6,17-19,21-25H2,1-5H3,(H,45,52)(H2,44,46,47,48,49);5-14,18H,4,15-17,19-23H2,1-3H3,(H,46,53)(H2,45,47,48,49,50);5-10,14H,4,11-13,15-19H2,1-3H3,(H,40,47)(H2,39,41,42,43,44).

What are the key properties of (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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?

(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 2370.76 g/mol, XLogP of 21.48, 15 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[(4-propan-2-ylphenyl)methoxy]-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;(4-methyl-2-oxo-3H-furan-5-yl)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;(4-methyl-2-oxo-3H-furan-5-yl)methyl 12-chloro-20,20-dimethyl-23-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-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 159399690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).