[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate

C53H104NO16P — CID 102303661

About [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate

[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate (PubChem CID 102303661) has the molecular formula C53H104NO16P and a molecular weight of 1042.38 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate
• PubChem CID: 102303661
• Molecular Formula: C53H104NO16P
• Molecular Weight: 1042.38 g/mol
• Exact Mass: 1041.71
• IUPAC Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](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]1NC(C)=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H104NO16P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-65-39-42(66-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-67-71(63,64)70-52-50(62)48(60)47(59)49(61)51(52)69-53-44(54-41(3)56)46(58)45(57)43(38-55)68-53/h42-53,55,57-62H,4-40H2,1-3H3,(H,54,56)(H,63,64)/t42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m1/s1
• InChIKey: FOCHZHLPFLRBBC-MARJYVJWSA-N
• XLogP: 8.20
• TPSA: 263.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.38
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate (CID 102303661) is [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](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]1NC(C)=O)OCCCCCCCCCCCCCCCCCC.

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

The InChIKey is FOCHZHLPFLRBBC-MARJYVJWSA-N. The full InChI is InChI=1S/C53H104NO16P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-65-39-42(66-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-67-71(63,64)70-52-50(62)48(60)47(59)49(61)51(52)69-53-44(54-41(3)56)46(58)45(57)43(38-55)68-53/h42-53,55,57-62H,4-40H2,1-3H3,(H,54,56)(H,63,64)/t42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m1/s1.

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

[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate has a molecular weight of 1042.38 g/mol, XLogP of 8.20, 46 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 102303661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).