[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

C58H114NO17P — CID 70699160

About [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (PubChem CID 70699160) has the molecular formula C58H114NO17P and a molecular weight of 1128.51 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• PubChem CID: 70699160
• Molecular Formula: C58H114NO17P
• Molecular Weight: 1128.51 g/mol
• Exact Mass: 1127.78
• IUPAC Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49?,50?,51?,52+,53?,54?,55?,56-,58+/m0/s1
• InChIKey: IOXZTTXRRSAOCW-QECDFXMASA-N
• XLogP: 8.59
• TPSA: 305.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.51
LogP ≤ 5	8.59
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 [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (CID 70699160) is [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The InChIKey is IOXZTTXRRSAOCW-QECDFXMASA-N. The full InChI is InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49?,50?,51?,52+,53?,54?,55?,56-,58+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 1128.51 g/mol, XLogP of 8.59, 50 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70699160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).