(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate

C47H48N7O10+ — CID 123943896

IUPAC(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(OC(=O)N(C)CCOCCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)[nH+][nH]c6=O)ccc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C47H47N7O10/c1-6-29-31-19-28(9-10-36(31)48-41-33(29)23-53-38(41)21-35-34(43(53)57)24-63-44(58)47(35,61)7-2)64-46(60)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54-42(49-50-45(54)59)32-20-30(25(3)4)39(55)22-40(32)56/h8-13,18-22,25,55-56,61H,6-7,14-17,23-24H2,1-5H3,(H,50,59)/p+1
InChIKeyWYQDMLKWWYHPMK-UHFFFAOYSA-O
MW870.94 g/mol
LogP5.24
Rot. Bonds12

About (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate

(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 123943896) has the molecular formula C47H48N7O10+ and a molecular weight of 870.94 g/mol. Its IUPAC name is (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
PubChem CID123943896
Molecular FormulaC47H48N7O10+
Molecular Weight870.94 g/mol
Exact Mass870.35
IUPAC Name(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(OC(=O)N(C)CCOCCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)[nH+][nH]c6=O)ccc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C47H47N7O10/c1-6-29-31-19-28(9-10-36(31)48-41-33(29)23-53-38(41)21-35-34(43(53)57)24-63-44(58)47(35,61)7-2)64-46(60)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54-42(49-50-45(54)59)32-20-30(25(3)4)39(55)22-40(32)56/h8-13,18-22,25,55-56,61H,6-7,14-17,23-24H2,1-5H3,(H,50,59)/p+1
InChIKeyWYQDMLKWWYHPMK-UHFFFAOYSA-O
XLogP5.24
TPSA217.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.94
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The IUPAC name of (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate (CID 123943896) is (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate is CCc1c2c(nc3ccc(OC(=O)N(C)CCOCCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)[nH+][nH]c6=O)ccc54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.
What is the InChIKey of (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The InChIKey is WYQDMLKWWYHPMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H47N7O10/c1-6-29-31-19-28(9-10-36(31)48-41-33(29)23-53-38(41)21-35-34(43(53)57)24-63-44(58)47(35,61)7-2)64-46(60)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54-42(49-50-45(54)59)32-20-30(25(3)4)39(55)22-40(32)56/h8-13,18-22,25,55-56,61H,6-7,14-17,23-24H2,1-5H3,(H,50,59)/p+1.
What are the key properties of (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
(10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 870.94 g/mol, XLogP of 5.24, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10,19-diethyl-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-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).