ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate

C43H44N8O9 — CID 144807720

About ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate

ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 144807720) has the molecular formula C43H44N8O9 and a molecular weight of 816.87 g/mol. Its IUPAC name is ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 144807720
• Molecular Formula: C43H44N8O9
• Molecular Weight: 816.87 g/mol
• Exact Mass: 816.32
• IUPAC Name: ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC.CCc1c2c(nc3ccc(OC(=O)N4CCN(c5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cn5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
• InChI: InChI=1S/C41H38N8O9.C2H6/c1-4-23-25-13-22(6-7-30(25)43-35-28(23)18-48-31(35)15-26-29(38(48)53)19-57-39(54)36(26)52)58-41(56)47-11-9-46(10-12-47)34-8-5-21(17-42-34)49-37(44-45-40(49)55)27-14-24(20(2)3)32(50)16-33(27)51;1-2/h5-8,13-17,20,36,50-52H,4,9-12,18-19H2,1-3H3,(H,45,55);1-2H3
• InChIKey: OQEHNXQSZYUOIM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 218.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 144807720) is ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate is CC.CCc1c2c(nc3ccc(OC(=O)N4CCN(c5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cn5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.

What is the InChIKey of ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is OQEHNXQSZYUOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O9.C2H6/c1-4-23-25-13-22(6-7-30(25)43-35-28(23)18-48-31(35)15-26-29(38(48)53)19-57-39(54)36(26)52)58-41(56)47-11-9-46(10-12-47)34-8-5-21(17-42-34)49-37(44-45-40(49)55)27-14-24(20(2)3)32(50)16-33(27)51;1-2/h5-8,13-17,20,36,50-52H,4,9-12,18-19H2,1-3H3,(H,45,55);1-2H3.

What are the key properties of ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 816.87 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(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) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 144807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).