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

C41H38N8O9 — CID 137053084

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

[(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] 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 137053084) has the molecular formula C41H38N8O9 and a molecular weight of 786.80 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] 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: [(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] 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: 137053084
• Molecular Formula: C41H38N8O9
• Molecular Weight: 786.80 g/mol
• Exact Mass: 786.28
• 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] 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: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cn2)CC1
• InChI: InChI=1S/C41H38N8O9/c1-4-23-25-13-22(50)6-7-30(25)43-35-28(23)18-48-31(35)15-26-29(38(48)53)19-57-39(54)36(26)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(51)16-33(27)52/h5-8,13-17,20,36,50-52H,4,9-12,18-19H2,1-3H3,(H,45,55)/t36-/m0/s1
• InChIKey: KSXMCLIYGWXUOG-BHVANESWSA-N
• XLogP: 4.22
• TPSA: 218.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.80
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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] 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 [(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] 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 137053084) 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] 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 [(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] 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 [(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] 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 CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cn2)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] 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 KSXMCLIYGWXUOG-BHVANESWSA-N. The full InChI is InChI=1S/C41H38N8O9/c1-4-23-25-13-22(50)6-7-30(25)43-35-28(23)18-48-31(35)15-26-29(38(48)53)19-57-39(54)36(26)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(51)16-33(27)52/h5-8,13-17,20,36,50-52H,4,9-12,18-19H2,1-3H3,(H,45,55)/t36-/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] 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate?

[(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] 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 786.80 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 15 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] 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 137053084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).