(10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C48H48N8O10 — CID 137123558

About (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate

(10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 137123558) has the molecular formula C48H48N8O10 and a molecular weight of 896.96 g/mol. Its IUPAC name is (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 137123558
• Molecular Formula: C48H48N8O10
• Molecular Weight: 896.96 g/mol
• Exact Mass: 896.35
• IUPAC Name: (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)c4cc5c(CC)c(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc5n4C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
• InChI: InChI=1S/C48H48N8O10/c1-8-25-28-16-24(10-11-34(28)49-41-32(25)21-55-37(41)19-30-33(44(55)60)22-65-46(62)42(30)59)66-48(64)53(6)15-14-52(5)45(61)38-18-29-26(9-2)36(13-12-35(29)54(38)7)56-43(50-51-47(56)63)31-17-27(23(3)4)39(57)20-40(31)58/h10-13,16-20,23,42,57-59H,8-9,14-15,21-22H2,1-7H3,(H,51,63)
• InChIKey: TTYZFOSIFBERGJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 227.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 137123558) is (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate is CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)c4cc5c(CC)c(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc5n4C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.

What is the InChIKey of (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is TTYZFOSIFBERGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N8O10/c1-8-25-28-16-24(10-11-34(28)49-41-32(25)21-55-37(41)19-30-33(44(55)60)22-65-46(62)42(30)59)66-48(64)53(6)15-14-52(5)45(61)38-18-29-26(9-2)36(13-12-35(29)54(38)7)56-43(50-51-47(56)63)31-17-27(23(3)4)39(57)20-40(31)58/h10-13,16-20,23,42,57-59H,8-9,14-15,21-22H2,1-7H3,(H,51,63).

What are the key properties of (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

(10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 896.96 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-19-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-7-yl) N-[2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-4-ethyl-1-methylindole-2-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 137123558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).