tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid

C116H116N12O28 — CID 159754948

About tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid

tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid (PubChem CID 159754948) has the molecular formula C116H116N12O28 and a molecular weight of 2126.26 g/mol. Its IUPAC name is tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid
• PubChem CID: 159754948
• Molecular Formula: C116H116N12O28
• Molecular Weight: 2126.26 g/mol
• Exact Mass: 2124.80
• IUPAC Name: tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(OC(=O)OC4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5c-4nc4ccc(O)cc4c5CC)CC3)cc2)cc1.CCOC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)O)cc2)cc1.CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OC1CCCCC1
• InChI: InChI=1S/C55H53N7O12.C34H38N2O9.C27H25N3O7/c1-6-36-38-23-32(63)13-18-43(38)57-47-40(36)27-61-44(47)25-42-41(52(61)68)28-71-53(69)55(42,7-2)74-54(70)73-35-19-21-60(22-20-35)51(67)30-9-14-33(15-10-30)72-34-16-11-31(12-17-34)62-48(58-59-49(62)50(66)56-8-3)39-24-37(29(4)5)45(64)26-46(39)65;1-6-21-22-15-20(43-31(39)44-33(3,4)5)13-14-26(22)35-28-23(21)17-36-27(28)16-25-24(29(36)37)18-41-30(38)34(25,7-2)45-32(40)42-19-11-9-8-10-12-19;1-4-36-27(35)25-29-28-24(21-13-20(15(2)3)22(31)14-23(21)32)30(25)17-7-11-19(12-8-17)37-18-9-5-16(6-10-18)26(33)34/h9-18,23-26,29,35,63-65H,6-8,19-22,27-28H2,1-5H3,(H,56,66);13-16,19H,6-12,17-18H2,1-5H3;5-15,31-32H,4H2,1-3H3,(H,33,34)
• InChIKey: NEDGOKNWDNWNNO-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 523.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.26
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid?

The IUPAC name of tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid (CID 159754948) is tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid.

What is the SMILES notation for tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid?

The canonical SMILES for tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC(OC(=O)OC4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5c-4nc4ccc(O)cc4c5CC)CC3)cc2)cc1.CCOC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)O)cc2)cc1.CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OC1CCCCC1.

What is the InChIKey of tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid?

The InChIKey is NEDGOKNWDNWNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53N7O12.C34H38N2O9.C27H25N3O7/c1-6-36-38-23-32(63)13-18-43(38)57-47-40(36)27-61-44(47)25-42-41(52(61)68)28-71-53(69)55(42,7-2)74-54(70)73-35-19-21-60(22-20-35)51(67)30-9-14-33(15-10-30)72-34-16-11-31(12-17-34)62-48(58-59-49(62)50(66)56-8-3)39-24-37(29(4)5)45(64)26-46(39)65;1-6-21-22-15-20(43-31(39)44-33(3,4)5)13-14-26(22)35-28-23(21)17-36-27(28)16-25-24(29(36)37)18-41-30(38)34(25,7-2)45-32(40)42-19-11-9-8-10-12-19;1-4-36-27(35)25-29-28-24(21-13-20(15(2)3)22(31)14-23(21)32)30(25)17-7-11-19(12-8-17)37-18-9-5-16(6-10-18)26(33)34/h9-18,23-26,29,35,63-65H,6-8,19-22,27-28H2,1-5H3,(H,56,66);13-16,19H,6-12,17-18H2,1-5H3;5-15,31-32H,4H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid?

tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid has a molecular weight of 2126.26 g/mol, XLogP of 19.72, 25 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (19-cyclohexyloxycarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate;(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] carbonate;4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethoxycarbonyl-1,2,4-triazol-4-yl]phenoxy]benzoic acid is sourced from PubChem (CID 159754948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).