(5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate

C48H50N6O10 — CID 155177407

About (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate

(5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 155177407) has the molecular formula C48H50N6O10 and a molecular weight of 870.96 g/mol. Its IUPAC name is (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 155177407
• Molecular Formula: C48H50N6O10
• Molecular Weight: 870.96 g/mol
• Exact Mass: 870.36
• IUPAC Name: (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate
• SMILES: CCc1c2c(cc3ccc(OC(=O)N(C)CCOCCN4CCc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C48H50N6O10/c1-6-31-33-20-30(10-8-27(33)19-34-36(31)24-53-40(34)22-38-37(44(53)57)25-63-45(58)48(38,61)7-2)64-47(60)51(5)14-16-62-17-15-52-13-12-28-18-29(9-11-39(28)52)54-43(49-50-46(54)59)35-21-32(26(3)4)41(55)23-42(35)56/h8-11,18-23,26,55-56,61H,6-7,12-17,24-25H2,1-5H3,(H,50,59)
• InChIKey: TUSRKJBOFRTJOS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 201.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate (CID 155177407) is (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate is CCc1c2c(cc3ccc(OC(=O)N(C)CCOCCN4CCc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is TUSRKJBOFRTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O10/c1-6-31-33-20-30(10-8-27(33)19-34-36(31)24-53-40(34)22-38-37(44(53)57)25-63-45(58)48(38,61)7-2)64-47(60)51(5)14-16-62-17-15-52-13-12-28-18-29(9-11-39(28)52)54-43(49-50-46(54)59)35-21-32(26(3)4)41(55)23-42(35)56/h8-11,18-23,26,55-56,61H,6-7,12-17,24-25H2,1-5H3,(H,50,59).

What are the key properties of (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate?

(5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 870.96 g/mol, XLogP of 5.83, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5,14-diethyl-5-hydroxy-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2,3-dihydroindol-1-yl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).