2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate

C32H42NO8P — CID 166039946

About 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate

2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate (PubChem CID 166039946) has the molecular formula C32H42NO8P and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate
• PubChem CID: 166039946
• Molecular Formula: C32H42NO8P
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.26
• IUPAC Name: 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate
• SMILES: CC(C)OP(=O)(OCCOCCOCCNC(=O)CCC(=O)C1Cc2ccccc2C#Cc2ccccc21)OC(C)C
• InChI: InChI=1S/C32H42NO8P/c1-24(2)40-42(36,41-25(3)4)39-22-21-38-20-19-37-18-17-33-32(35)16-15-31(34)30-23-28-11-6-5-9-26(28)13-14-27-10-7-8-12-29(27)30/h5-12,24-25,30H,15-23H2,1-4H3,(H,33,35)
• InChIKey: NHGDNKWSUUJJEQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate?

The IUPAC name of 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate (CID 166039946) is 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate.

What is the SMILES notation for 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate?

The canonical SMILES for 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate is CC(C)OP(=O)(OCCOCCOCCNC(=O)CCC(=O)C1Cc2ccccc2C#Cc2ccccc21)OC(C)C.

What is the InChIKey of 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate?

The InChIKey is NHGDNKWSUUJJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42NO8P/c1-24(2)40-42(36,41-25(3)4)39-22-21-38-20-19-37-18-17-33-32(35)16-15-31(34)30-23-28-11-6-5-9-26(28)13-14-27-10-7-8-12-29(27)30/h5-12,24-25,30H,15-23H2,1-4H3,(H,33,35).

What are the key properties of 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate?

2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate has a molecular weight of 599.66 g/mol, XLogP of 5.20, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate is sourced from PubChem (CID 166039946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).