[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C37H75O9P — CID 52929803

About [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 52929803) has the molecular formula C37H75O9P and a molecular weight of 694.97 g/mol. Its IUPAC name is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 52929803
• Molecular Formula: C37H75O9P
• Molecular Weight: 694.97 g/mol
• Exact Mass: 694.51
• IUPAC Name: [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: CCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-,33?,34+,35-,36?,37-/m0/s1
• InChIKey: UEKNJOPNIRUJDK-PJBUQKDCSA-N
• XLogP: 8.53
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.97
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 52929803) is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is UEKNJOPNIRUJDK-PJBUQKDCSA-N. The full InChI is InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-,33?,34+,35-,36?,37-/m0/s1.

What are the key properties of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 694.97 g/mol, XLogP of 8.53, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 52929803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).