[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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate

C53H89NO10 — CID 177352539

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-dihexoxyhexyl(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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate (PubChem CID 177352539) has the molecular formula C53H89NO10 and a molecular weight of 900.29 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-dihexoxyhexyl(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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate
• PubChem CID: 177352539
• Molecular Formula: C53H89NO10
• Molecular Weight: 900.29 g/mol
• Exact Mass: 899.65
• 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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate
• SMILES: CCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OCCCCCC
• InChI: InChI=1S/C53H89NO10/c1-6-9-11-21-34-60-48(61-35-22-12-10-7-2)25-16-14-18-31-54(32-19-20-33-55)30-17-13-15-24-47(59)62-39-45(58)53-46(63-49(64-53)23-8-3)37-43-42-27-26-40-36-41(56)28-29-51(40,4)50(42)44(57)38-52(43,53)5/h28-29,36,42-44,46,48-50,55,57H,6-27,30-35,37-39H2,1-5H3
• InChIKey: IJVLDZNRNIYSAX-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.29
LogP ≤ 5	9.98
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-dihexoxyhexyl(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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate (CID 177352539) 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-dihexoxyhexyl(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-dihexoxyhexyl(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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate is CCCCCCOC(CCCCCN(CCCCO)CCCCCC(=O)OCC(=O)C12OC(CCC)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)OCCCCCC.

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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate?

The InChIKey is IJVLDZNRNIYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H89NO10/c1-6-9-11-21-34-60-48(61-35-22-12-10-7-2)25-16-14-18-31-54(32-19-20-33-55)30-17-13-15-24-47(59)62-39-45(58)53-46(63-49(64-53)23-8-3)37-43-42-27-26-40-36-41(56)28-29-51(40,4)50(42)44(57)38-52(43,53)5/h28-29,36,42-44,46,48-50,55,57H,6-27,30-35,37-39H2,1-5H3.

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-dihexoxyhexyl(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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate has a molecular weight of 900.29 g/mol, XLogP of 9.98, 33 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-dihexoxyhexyl(4-hydroxybutyl)amino]hexanoate is sourced from PubChem (CID 177352539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).