[(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate

C46H91N2O16P — CID 101244018

About [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate

[(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate (PubChem CID 101244018) has the molecular formula C46H91N2O16P and a molecular weight of 959.21 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate
• PubChem CID: 101244018
• Molecular Formula: C46H91N2O16P
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.61
• IUPAC Name: [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)NC(=O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91N2O16P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(50)32(48-45(58)34(51)29-27-25-23-21-18-16-14-12-10-8-6-4-2)31-61-65(59,60)64-44-42(57)40(55)39(54)41(56)43(44)63-46-36(47)38(53)37(52)35(30-49)62-46/h32-44,46,49-57H,3-31,47H2,1-2H3,(H,48,58)(H,59,60)/t32?,33?,34?,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,46-/m1/s1
• InChIKey: QJHGLUHRIJKYFI-UNMPAYQISA-N
• XLogP: 3.88
• TPSA: 311.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate?

The IUPAC name of [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate (CID 101244018) is [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate.

What is the SMILES notation for [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate?

The canonical SMILES for [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)NC(=O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate?

The InChIKey is QJHGLUHRIJKYFI-UNMPAYQISA-N. The full InChI is InChI=1S/C46H91N2O16P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(50)32(48-45(58)34(51)29-27-25-23-21-18-16-14-12-10-8-6-4-2)31-61-65(59,60)64-44-42(57)40(55)39(54)41(56)43(44)63-46-36(47)38(53)37(52)35(30-49)62-46/h32-44,46,49-57H,3-31,47H2,1-2H3,(H,48,58)(H,59,60)/t32?,33?,34?,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,46-/m1/s1.

What are the key properties of [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate?

[(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate has a molecular weight of 959.21 g/mol, XLogP of 3.88, 38 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate is sourced from PubChem (CID 101244018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).