[[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid

C60H94NO24P — CID 146397727

About [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid

[[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid (PubChem CID 146397727) has the molecular formula C60H94NO24P and a molecular weight of 1244.37 g/mol. Its IUPAC name is [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid
• PubChem CID: 146397727
• Molecular Formula: C60H94NO24P
• Molecular Weight: 1244.37 g/mol
• Exact Mass: 1243.59
• IUPAC Name: [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid
• SMILES: C=CCOCC(C)(COCC=C)C(=O)OCC(C)(COC(=O)C(C)(COCC=C)COCC=C)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(COCC=C)COCC=C)COC(=O)C(C)(COCC=C)COCC=C)C(=O)NCP(=O)(O)O
• InChI: InChI=1S/C60H94NO24P/c1-16-24-72-32-55(10,33-73-25-17-2)48(63)82-42-59(14,43-83-49(64)56(11,34-74-26-18-3)35-75-27-19-4)52(67)80-40-54(9,47(62)61-46-86(69,70)71)41-81-53(68)60(15,44-84-50(65)57(12,36-76-28-20-5)37-77-29-21-6)45-85-51(66)58(13,38-78-30-22-7)39-79-31-23-8/h16-23H,1-8,24-46H2,9-15H3,(H,61,62)(H2,69,70,71)
• InChIKey: UYUYMVDDAYTMKY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 318.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 53
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.37
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid?

The IUPAC name of [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid (CID 146397727) is [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid.

What is the SMILES notation for [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid?

The canonical SMILES for [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid is C=CCOCC(C)(COCC=C)C(=O)OCC(C)(COC(=O)C(C)(COCC=C)COCC=C)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(COCC=C)COCC=C)COC(=O)C(C)(COCC=C)COCC=C)C(=O)NCP(=O)(O)O.

What is the InChIKey of [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid?

The InChIKey is UYUYMVDDAYTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H94NO24P/c1-16-24-72-32-55(10,33-73-25-17-2)48(63)82-42-59(14,43-83-49(64)56(11,34-74-26-18-3)35-75-27-19-4)52(67)80-40-54(9,47(62)61-46-86(69,70)71)41-81-53(68)60(15,44-84-50(65)57(12,36-76-28-20-5)37-77-29-21-6)45-85-51(66)58(13,38-78-30-22-7)39-79-31-23-8/h16-23H,1-8,24-46H2,9-15H3,(H,61,62)(H2,69,70,71).

What are the key properties of [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid?

[[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid has a molecular weight of 1244.37 g/mol, XLogP of 5.16, 53 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-methyl-3-[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxy-2-[[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]propanoyl]amino]methylphosphonic acid is sourced from PubChem (CID 146397727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).