[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C60H117N2O16P — CID 10558216

About [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10558216) has the molecular formula C60H117N2O16P and a molecular weight of 1153.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 10558216
• Molecular Formula: C60H117N2O16P
• Molecular Weight: 1153.57 g/mol
• Exact Mass: 1152.81
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C60H117N2O16P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-41-52(64)61-48(49(63)40-37-34-31-28-25-23-24-27-30-33-36-39-47(2)3)44-73-59-57(69)55(67)53(65)50(77-59)45-74-60-58(70)56(68)54(66)51(78-60)46-76-79(71,72)75-43-42-62(4,5)6/h37,40,47-51,53-60,63,65-70H,7-36,38-39,41-46H2,1-6H3,(H-,61,64,71,72)/b40-37+/t48-,49+,50+,51+,53-,54-,55-,56-,57+,58+,59+,60+/m0/s1
• InChIKey: JJRBXPCLZYTWSZ-FBTDLBHVSA-N
• XLogP: 8.79
• TPSA: 266.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.57
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 10558216) is [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JJRBXPCLZYTWSZ-FBTDLBHVSA-N. The full InChI is InChI=1S/C60H117N2O16P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-41-52(64)61-48(49(63)40-37-34-31-28-25-23-24-27-30-33-36-39-47(2)3)44-73-59-57(69)55(67)53(65)50(77-59)45-74-60-58(70)56(68)54(66)51(78-60)46-76-79(71,72)75-43-42-62(4,5)6/h37,40,47-51,53-60,63,65-70H,7-36,38-39,41-46H2,1-6H3,(H-,61,64,71,72)/b40-37+/t48-,49+,50+,51+,53-,54-,55-,56-,57+,58+,59+,60+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1153.57 g/mol, XLogP of 8.79, 50 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10558216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).