C45H82NNaO11P — CID 171370965

About

(PubChem CID 171370965) has the molecular formula C45H82NNaO11P and a molecular weight of 867.11 g/mol.

Molecular Properties

• PubChem CID: 171370965
• Molecular Formula: C45H82NNaO11P
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.55
• IUPAC Name: —
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]
• InChI: InChI=1S/C45H82NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(50)54-39-41(40-56-58(52,53)55-38-37-46-42(47)35-36-43(48)49)57-45(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,41H,3-16,21-40H2,1-2H3,(H,46,47)(H,48,49)(H,52,53)
• InChIKey: AUORULBPYOKQGA-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 171370965) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na].

What is the InChIKey of ?

The InChIKey is AUORULBPYOKQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(50)54-39-41(40-56-58(52,53)55-38-37-46-42(47)35-36-43(48)49)57-45(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,41H,3-16,21-40H2,1-2H3,(H,46,47)(H,48,49)(H,52,53);.

What are the key properties of ?

has a molecular weight of 867.11 g/mol, XLogP of 11.25, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 171370965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).