[(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate

C48H53N8O9+ — CID 137123568

About [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate

[(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate (PubChem CID 137123568) has the molecular formula C48H53N8O9+ and a molecular weight of 886.00 g/mol. Its IUPAC name is [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate
• PubChem CID: 137123568
• Molecular Formula: C48H53N8O9+
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.39
• IUPAC Name: [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)N(C)CCN1CC[N+](CC)(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
• InChI: InChI=1S/C48H52N8O9/c1-6-31-33-20-30(57)12-13-38(33)49-42-36(31)24-54-39(42)22-34-37(45(54)60)26-64-46(61)43(34)65-48(63)52(5)14-15-53-16-18-56(7-2,19-17-53)25-28-8-10-29(11-9-28)55-44(50-51-47(55)62)35-21-32(27(3)4)40(58)23-41(35)59/h8-13,20-23,27,43H,6-7,14-19,24-26H2,1-5H3,(H3-,49,50,51,57,58,59,60,62)/p+1/t43-/m0/s1
• InChIKey: QRWKAKNCKHWXTC-QLKFWGTOSA-O
• XLogP: 5.29
• TPSA: 205.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate?

The IUPAC name of [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate (CID 137123568) is [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)N(C)CCN1CC[N+](CC)(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1.

What is the InChIKey of [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate?

The InChIKey is QRWKAKNCKHWXTC-QLKFWGTOSA-O. The full InChI is InChI=1S/C48H52N8O9/c1-6-31-33-20-30(57)12-13-38(33)49-42-36(31)24-54-39(42)22-34-37(45(54)60)26-64-46(61)43(34)65-48(63)52(5)14-15-53-16-18-56(7-2,19-17-53)25-28-8-10-29(11-9-28)55-44(50-51-47(55)62)35-21-32(27(3)4)40(58)23-41(35)59/h8-13,20-23,27,43H,6-7,14-19,24-26H2,1-5H3,(H3-,49,50,51,57,58,59,60,62)/p+1/t43-/m0/s1.

What are the key properties of [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate?

[(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 886.00 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-ethyl-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] N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 137123568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).