[(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate

C33H38N4O7 — CID 138111767

About [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate

[(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate (PubChem CID 138111767) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate
• PubChem CID: 138111767
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC([N+]5([O-])CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C33H38N4O7/c1-3-22-23-16-21(44-32(40)35-12-10-20(11-13-35)37(42)14-6-5-7-15-37)8-9-27(23)34-29-24(22)18-36-28(29)17-26-25(30(36)38)19-43-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
• InChIKey: AYOSWHAYDKSFCX-XIFFEERXSA-N
• XLogP: 4.10
• TPSA: 134.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate (CID 138111767) is [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC([N+]5([O-])CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The InChIKey is AYOSWHAYDKSFCX-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-3-22-23-16-21(44-32(40)35-12-10-20(11-13-35)37(42)14-6-5-7-15-37)8-9-27(23)34-29-24(22)18-36-28(29)17-26-25(30(36)38)19-43-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate?

[(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-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-7-yl] 4-(1-oxidopiperidin-1-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138111767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).