[(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C62H56N4O17 — CID 129067934

About [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 129067934) has the molecular formula C62H56N4O17 and a molecular weight of 1129.14 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 129067934
• Molecular Formula: C62H56N4O17
• Molecular Weight: 1129.14 g/mol
• Exact Mass: 1128.36
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CC[C@@]1(OC(=O)COc2ccc(C(=O)Oc3c4c(c(-c5cc(OC)c(OC)c(OC)c5)c5cc6c(cc35)OCO6)C(=O)OC4)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1
• InChI: InChI=1S/C62H56N4O17/c1-5-62(44-27-46-54-36(28-66(46)57(68)42(44)29-78-60(62)71)21-34-22-39(13-14-45(34)63-54)81-61(72)65-19-15-37(16-20-65)64-17-7-6-8-18-64)83-51(67)31-76-38-11-9-33(10-12-38)58(69)82-55-41-26-48-47(79-32-80-48)25-40(41)52(53-43(55)30-77-59(53)70)35-23-49(73-2)56(75-4)50(24-35)74-3/h9-14,21-27,37H,5-8,15-20,28-32H2,1-4H3/t62-/m0/s1
• InChIKey: JYBAYYCPJZUTAS-PNVGIOEQSA-N
• XLogP: 8.62
• TPSA: 228.25 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.14
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 129067934) is [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CC[C@@]1(OC(=O)COc2ccc(C(=O)Oc3c4c(c(-c5cc(OC)c(OC)c(OC)c5)c5cc6c(cc35)OCO6)C(=O)OC4)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is JYBAYYCPJZUTAS-PNVGIOEQSA-N. The full InChI is InChI=1S/C62H56N4O17/c1-5-62(44-27-46-54-36(28-66(46)57(68)42(44)29-78-60(62)71)21-34-22-39(13-14-45(34)63-54)81-61(72)65-19-15-37(16-20-65)64-17-7-6-8-18-64)83-51(67)31-76-38-11-9-33(10-12-38)58(69)82-55-41-26-48-47(79-32-80-48)25-40(41)52(53-43(55)30-77-59(53)70)35-23-49(73-2)56(75-4)50(24-35)74-3/h9-14,21-27,37H,5-8,15-20,28-32H2,1-4H3/t62-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 1129.14 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-19-[2-[4-[[8-oxo-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 129067934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).