[(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C29H53O12P — CID 52928615

About [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 52928615) has the molecular formula C29H53O12P and a molecular weight of 624.71 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 52928615
• Molecular Formula: C29H53O12P
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.33
• IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,22,24-30,32-36H,2-5,8,11-21H2,1H3,(H,37,38)/b7-6-,10-9-/t22-,24?,25-,26?,27?,28?,29?/m1/s1
• InChIKey: YXHJYKSYLCWEIZ-KPLNJRELSA-N
• XLogP: 2.80
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 52928615) is [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)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-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is YXHJYKSYLCWEIZ-KPLNJRELSA-N. The full InChI is InChI=1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,22,24-30,32-36H,2-5,8,11-21H2,1H3,(H,37,38)/b7-6-,10-9-/t22-,24?,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 624.71 g/mol, XLogP of 2.80, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 52928615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).