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

C36H73O9P — CID 52929802

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

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 52929802) has the molecular formula C36H73O9P and a molecular weight of 680.95 g/mol. Its IUPAC name is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(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-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 52929802
• Molecular Formula: C36H73O9P
• Molecular Weight: 680.95 g/mol
• Exact Mass: 680.50
• IUPAC Name: [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: CCCCC[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/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27-,28-,29-,30-,31-,32?,33+,34-,35?,36-/m0/s1
• InChIKey: VRRCSSDFDKJMMB-MJPXDBLKSA-N
• XLogP: 8.14
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.95
LogP ≤ 5	8.14
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-pentamethylpentacosyl] [(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-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 52929802) is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(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-pentamethylpentacosyl] [(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-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CCCCC[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-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is VRRCSSDFDKJMMB-MJPXDBLKSA-N. The full InChI is InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27-,28-,29-,30-,31-,32?,33+,34-,35?,36-/m0/s1.

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

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 680.95 g/mol, XLogP of 8.14, 28 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-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 52929802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).