(10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate

C47H50N6O9 — CID 137168877

About (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate

(10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 137168877) has the molecular formula C47H50N6O9 and a molecular weight of 842.95 g/mol. Its IUPAC name is (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate
• PubChem CID: 137168877
• Molecular Formula: C47H50N6O9
• Molecular Weight: 842.95 g/mol
• Exact Mass: 842.36
• IUPAC Name: (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(O)C3(CC)OC(=O)N1CCC(CCc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
• InChI: InChI=1S/C47H50N6O9/c1-5-30-32-19-29(54)13-14-37(32)48-41-34(30)23-52-38(41)21-36-35(43(52)57)24-61-44(58)47(36,6-2)62-46(60)51-17-15-27(16-18-51)8-7-26-9-11-28(12-10-26)53-42(49-50-45(53)59)33-20-31(25(3)4)39(55)22-40(33)56/h9-14,19-22,25,27,44,54-56,58H,5-8,15-18,23-24H2,1-4H3,(H,50,59)
• InChIKey: CECVHZQXCXGLOM-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 205.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.95
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate?

The IUPAC name of (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate (CID 137168877) is (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(O)C3(CC)OC(=O)N1CCC(CCc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1.

What is the InChIKey of (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate?

The InChIKey is CECVHZQXCXGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N6O9/c1-5-30-32-19-29(54)13-14-37(32)48-41-34(30)23-52-38(41)21-36-35(43(52)57)24-61-44(58)47(36,6-2)62-46(60)51-17-15-27(16-18-51)8-7-26-9-11-28(12-10-26)53-42(49-50-45(53)59)33-20-31(25(3)4)39(55)22-40(33)56/h9-14,19-22,25,27,44,54-56,58H,5-8,15-18,23-24H2,1-4H3,(H,50,59).

What are the key properties of (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate?

(10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 842.95 g/mol, XLogP of 6.70, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7,18-dihydroxy-14-oxo-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).