[(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C29H57O11P — CID 52928631

About [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 52928631) has the molecular formula C29H57O11P and a molecular weight of 612.74 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 52928631
• Molecular Formula: C29H57O11P
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.36
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C29H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h19-20,23-35H,2-18,21-22H2,1H3,(H,36,37)/b20-19-/t23-,24?,25-,26?,27?,28?,29?/m1/s1
• InChIKey: DVLZZDBTEFOZNX-NCXWBCPBSA-N
• XLogP: 3.85
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 52928631) is [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The InChIKey is DVLZZDBTEFOZNX-NCXWBCPBSA-N. The full InChI is InChI=1S/C29H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23(30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h19-20,23-35H,2-18,21-22H2,1H3,(H,36,37)/b20-19-/t23-,24?,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

[(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 612.74 g/mol, XLogP of 3.85, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 52928631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).