[19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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

C63H62N4O16 — CID 162488186

About [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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

[19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 162488186) has the molecular formula C63H62N4O16 and a molecular weight of 1131.20 g/mol. Its IUPAC name is [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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: [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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: 162488186
• Molecular Formula: C63H62N4O16
• Molecular Weight: 1131.20 g/mol
• Exact Mass: 1130.42
• IUPAC Name: [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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: C=C1OC[C@H]2C(OC(=O)c3ccc(OCC(=O)OC4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5cc6cc(OC(=O)N7CCC(N8CCCCC8)CC7)ccc6nc5-4)cc3)c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12)OCO4
• InChI: InChI=1S/C63H62N4O16/c1-6-63(46-28-48-56-38(29-67(48)59(69)44(46)30-78-61(63)71)22-36-23-41(14-15-47(36)64-56)81-62(72)66-20-16-39(17-21-66)65-18-8-7-9-19-65)83-53(68)32-77-40-12-10-35(11-13-40)60(70)82-57-43-27-50-49(79-33-80-50)26-42(43)55(54-34(2)76-31-45(54)57)37-24-51(73-3)58(75-5)52(25-37)74-4/h10-15,22-28,39,45,54-55,57H,2,6-9,16-21,29-33H2,1,3-5H3/t45-,54+,55+,57?,63?/m1/s1
• InChIKey: UBXYHUMHBMRCBF-NHOWMDPBSA-N
• XLogP: 8.73
• TPSA: 211.18 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.20
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 162488186) is [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 C=C1OC[C@H]2C(OC(=O)c3ccc(OCC(=O)OC4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5cc6cc(OC(=O)N7CCC(N8CCCCC8)CC7)ccc6nc5-4)cc3)c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12)OCO4.

What is the InChIKey of [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 UBXYHUMHBMRCBF-NHOWMDPBSA-N. The full InChI is InChI=1S/C63H62N4O16/c1-6-63(46-28-48-56-38(29-67(48)59(69)44(46)30-78-61(63)71)22-36-23-41(14-15-47(36)64-56)81-62(72)66-20-16-39(17-21-66)65-18-8-7-9-19-65)83-53(68)32-77-40-12-10-35(11-13-40)60(70)82-57-43-27-50-49(79-33-80-50)26-42(43)55(54-34(2)76-31-45(54)57)37-24-51(73-3)58(75-5)52(25-37)74-4/h10-15,22-28,39,45,54-55,57H,2,6-9,16-21,29-33H2,1,3-5H3/t45-,54+,55+,57?,63?/m1/s1.

What are the key properties of [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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?

[19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 1131.20 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[2-[4-[[(5aS,8aR,9S)-8-methylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxycarbonyl]phenoxy]acetyl]oxy-19-ethyl-14,18-dioxo-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 162488186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).