[(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate

C37H72NO10P — CID 91195902

About [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate (PubChem CID 91195902) has the molecular formula C37H72NO10P and a molecular weight of 721.95 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate
• PubChem CID: 91195902
• Molecular Formula: C37H72NO10P
• Molecular Weight: 721.95 g/mol
• Exact Mass: 721.49
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)N[C@H]1[C@H](OC)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C37H72NO10P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-33(39)38-34-36(46-29-28-31(44-4)26-24-22-11-9-7-2)35(48-49(40,41)42)32(30-43-3)47-37(34)45-5/h14-15,31-32,34-37H,6-13,16-30H2,1-5H3,(H,38,39)(H2,40,41,42)/t31-,32-,34-,35-,36-,37-/m1/s1
• InChIKey: OGHYMEXCEOKFSM-XBDJTXBNSA-N
• XLogP: 8.16
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.95
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate (CID 91195902) is [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate is CCCCCCC=CCCCCCCCCCC(=O)N[C@H]1[C@H](OC)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate?

The InChIKey is OGHYMEXCEOKFSM-XBDJTXBNSA-N. The full InChI is InChI=1S/C37H72NO10P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-33(39)38-34-36(46-29-28-31(44-4)26-24-22-11-9-7-2)35(48-49(40,41)42)32(30-43-3)47-37(34)45-5/h14-15,31-32,34-37H,6-13,16-30H2,1-5H3,(H,38,39)(H2,40,41,42)/t31-,32-,34-,35-,36-,37-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate?

[(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate has a molecular weight of 721.95 g/mol, XLogP of 8.16, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-methoxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 91195902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).