(10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate

C48H50N6O9 — CID 137095111

About (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate

(10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate (PubChem CID 137095111) has the molecular formula C48H50N6O9 and a molecular weight of 854.96 g/mol. Its IUPAC name is (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate
• PubChem CID: 137095111
• Molecular Formula: C48H50N6O9
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.36
• IUPAC Name: (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)CN1CCC(CCc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
• InChI: InChI=1S/C48H50N6O9/c1-5-31-33-19-30(55)13-14-38(33)49-43-35(31)23-53-39(43)21-37-36(45(53)59)25-62-46(60)48(37,6-2)63-42(58)24-52-17-15-28(16-18-52)8-7-27-9-11-29(12-10-27)54-44(50-51-47(54)61)34-20-32(26(3)4)40(56)22-41(34)57/h9-14,19-22,26,28,55-57H,5-8,15-18,23-25H2,1-4H3,(H,51,61)
• InChIKey: FYGFBXBZNHGUCO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 202.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate?

The IUPAC name of (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate (CID 137095111) is (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate.

What is the SMILES notation for (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate?

The canonical SMILES for (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)CN1CCC(CCc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1.

What is the InChIKey of (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate?

The InChIKey is FYGFBXBZNHGUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O9/c1-5-31-33-19-30(55)13-14-38(33)49-43-35(31)23-53-39(43)21-37-36(45(53)59)25-62-46(60)48(37,6-2)63-42(58)24-52-17-15-28(16-18-52)8-7-27-9-11-29(12-10-27)54-44(50-51-47(54)61)34-20-32(26(3)4)40(56)22-41(34)57/h9-14,19-22,26,28,55-57H,5-8,15-18,23-25H2,1-4H3,(H,51,61).

What are the key properties of (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate?

(10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate has a molecular weight of 854.96 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-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) 2-[4-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidin-1-yl]acetate is sourced from PubChem (CID 137095111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).