9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate

C49H70N2O9 — CID 159462450

About 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate

9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate (PubChem CID 159462450) has the molecular formula C49H70N2O9 and a molecular weight of 831.10 g/mol. Its IUPAC name is 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate.

Molecular Properties

• Compound Name: 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate
• PubChem CID: 159462450
• Molecular Formula: C49H70N2O9
• Molecular Weight: 831.10 g/mol
• Exact Mass: 830.51
• IUPAC Name: 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate
• SMILES: CCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C49H70N2O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30-57-35-39(34-52)59-44(53)28-21-18-17-19-22-29-45(54)60-49(4-2)41-32-43-46-38(31-37-26-23-24-27-42(37)50-46)33-51(43)47(55)40(41)36-58-48(49)56/h23-24,26-27,31-32,39,52H,3-22,25,28-30,33-36H2,1-2H3/t39-,49-/m0/s1
• InChIKey: ZLKHHRPMVCANFG-NXNCUQCYSA-N
• XLogP: 10.15
• TPSA: 143.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.10
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate?

The IUPAC name of 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate (CID 159462450) is 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate.

What is the SMILES notation for 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate?

The canonical SMILES for 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate is CCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate?

The InChIKey is ZLKHHRPMVCANFG-NXNCUQCYSA-N. The full InChI is InChI=1S/C49H70N2O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30-57-35-39(34-52)59-44(53)28-21-18-17-19-22-29-45(54)60-49(4-2)41-32-43-46-38(31-37-26-23-24-27-42(37)50-46)33-51(43)47(55)40(41)36-58-48(49)56/h23-24,26-27,31-32,39,52H,3-22,25,28-30,33-36H2,1-2H3/t39-,49-/m0/s1.

What are the key properties of 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate?

9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate has a molecular weight of 831.10 g/mol, XLogP of 10.15, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O-[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 1-O-[(2S)-1-heptadecoxy-3-hydroxypropan-2-yl] nonanedioate is sourced from PubChem (CID 159462450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).