[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate

C55H93NO10 — CID 177352814

About [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate

[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate (PubChem CID 177352814) has the molecular formula C55H93NO10 and a molecular weight of 928.35 g/mol. Its IUPAC name is [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate.

Molecular Properties

• Compound Name: [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate
• PubChem CID: 177352814
• Molecular Formula: C55H93NO10
• Molecular Weight: 928.35 g/mol
• Exact Mass: 927.68
• IUPAC Name: [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate
• SMILES: CCCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OCCCCCCC
• InChI: InChI=1S/C55H93NO10/c1-6-9-11-13-23-36-62-50(63-37-24-14-12-10-7-2)27-18-16-20-33-56(34-21-22-35-57)32-19-15-17-26-49(61)64-41-47(60)55-48(65-51(66-55)25-8-3)39-45-44-29-28-42-38-43(58)30-31-53(42,4)52(44)46(59)40-54(45,55)5/h30-31,38,44-46,48,50-52,57,59H,6-29,32-37,39-41H2,1-5H3
• InChIKey: WUZXRLOJGQOBTM-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.35
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate?

The IUPAC name of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate (CID 177352814) is [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate.

What is the SMILES notation for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate?

The canonical SMILES for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate is CCCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OCCCCCCC.

What is the InChIKey of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate?

The InChIKey is WUZXRLOJGQOBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H93NO10/c1-6-9-11-13-23-36-62-50(63-37-24-14-12-10-7-2)27-18-16-20-33-56(34-21-22-35-57)32-19-15-17-26-49(61)64-41-47(60)55-48(65-51(66-55)25-8-3)39-45-44-29-28-42-38-43(58)30-31-53(42,4)52(44)46(59)40-54(45,55)5/h30-31,38,44-46,48,50-52,57,59H,6-29,32-37,39-41H2,1-5H3.

What are the key properties of [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate?

[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate has a molecular weight of 928.35 g/mol, XLogP of 10.76, 35 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] 6-[6,6-diheptoxyhexyl(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177352814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).