[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C51H99N2O16P — CID 25010384

About [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 25010384) has the molecular formula C51H99N2O16P and a molecular weight of 1027.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 25010384
• Molecular Formula: C51H99N2O16P
• Molecular Weight: 1027.32 g/mol
• Exact Mass: 1026.67
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[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)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H99N2O16P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(54)39(52-43(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-64-50-48(60)46(58)44(56)41(68-50)37-65-51-49(61)47(59)45(57)42(69-51)38-67-70(62,63)66-35-34-53(3,4)5/h30,32,39-42,44-51,54,56-61H,6-29,31,33-38H2,1-5H3,(H-,52,55,62,63)/b32-30+/t39-,40+,41+,42+,44-,45-,46-,47-,48+,49+,50+,51+/m0/s1
• InChIKey: XVXXLODTTDCPSI-RVCKBHRFSA-N
• XLogP: 5.43
• TPSA: 266.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.32
LogP ≤ 5	5.43
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)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 25010384) is [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/[C@@H](O)[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)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XVXXLODTTDCPSI-RVCKBHRFSA-N. The full InChI is InChI=1S/C51H99N2O16P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(54)39(52-43(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-64-50-48(60)46(58)44(56)41(68-50)37-65-51-49(61)47(59)45(57)42(69-51)38-67-70(62,63)66-35-34-53(3,4)5/h30,32,39-42,44-51,54,56-61H,6-29,31,33-38H2,1-5H3,(H-,52,55,62,63)/b32-30+/t39-,40+,41+,42+,44-,45-,46-,47-,48+,49+,50+,51+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1027.32 g/mol, XLogP of 5.43, 42 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)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 25010384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).