[4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate

C52H63NO11 — CID 58685471

About [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate

[4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate (PubChem CID 58685471) has the molecular formula C52H63NO11 and a molecular weight of 878.07 g/mol. Its IUPAC name is [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate.

Molecular Properties

• Compound Name: [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate
• PubChem CID: 58685471
• Molecular Formula: C52H63NO11
• Molecular Weight: 878.07 g/mol
• Exact Mass: 877.44
• IUPAC Name: [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate
• SMILES: CCCCCCCC(=O)Oc1ccc(-c2c3c4cc(OC)c(OC(=O)CCCCCCC)cc4oc(=O)c3n3ccc4cc(OC(=O)CCCCCCC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C52H63NO11/c1-7-10-13-16-19-22-45(54)61-38-26-25-35(30-40(38)58-4)48-49-37-32-42(60-6)44(63-47(56)24-21-18-15-12-9-3)33-39(37)64-52(57)51(49)53-28-27-34-29-43(41(59-5)31-36(34)50(48)53)62-46(55)23-20-17-14-11-8-2/h25-33H,7-24H2,1-6H3
• InChIKey: PMVDKBSQYISCRQ-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 141.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate?

The IUPAC name of [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate (CID 58685471) is [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate.

What is the SMILES notation for [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate?

The canonical SMILES for [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate is CCCCCCCC(=O)Oc1ccc(-c2c3c4cc(OC)c(OC(=O)CCCCCCC)cc4oc(=O)c3n3ccc4cc(OC(=O)CCCCCCC)c(OC)cc4c23)cc1OC.

What is the InChIKey of [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate?

The InChIKey is PMVDKBSQYISCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63NO11/c1-7-10-13-16-19-22-45(54)61-38-26-25-35(30-40(38)58-4)48-49-37-32-42(60-6)44(63-47(56)24-21-18-15-12-9-3)33-39(37)64-52(57)51(49)53-28-27-34-29-43(41(59-5)31-36(34)50(48)53)62-46(55)23-20-17-14-11-8-2/h25-33H,7-24H2,1-6H3.

What are the key properties of [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate?

[4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate has a molecular weight of 878.07 g/mol, XLogP of 12.84, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate is sourced from PubChem (CID 58685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).