[(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C50H100NO12P — CID 56951732

About [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 56951732) has the molecular formula C50H100NO12P and a molecular weight of 938.32 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 56951732
• Molecular Formula: C50H100NO12P
• Molecular Weight: 938.32 g/mol
• Exact Mass: 937.70
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44?,45-,46+,47+,48+,49?/m0/s1
• InChIKey: XYCNASUKVOVNSX-QYKVVMPESA-N
• XLogP: 9.99
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.32
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 56951732) is [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The InChIKey is XYCNASUKVOVNSX-QYKVVMPESA-N. The full InChI is InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44?,45-,46+,47+,48+,49?/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

[(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 938.32 g/mol, XLogP of 9.99, 45 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 56951732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).