[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C26H52O16P2 — CID 59520722

About [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 59520722) has the molecular formula C26H52O16P2 and a molecular weight of 682.63 g/mol. Its IUPAC name is [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 59520722
• Molecular Formula: C26H52O16P2
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.27
• IUPAC Name: [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](COCO)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C26H52O16P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)40-19(16-38-18-27)17-39-44(36,37)42-26-23(31)21(29)22(30)25(24(26)32)41-43(33,34)35/h19,21-27,29-32H,2-18H2,1H3,(H,36,37)(H2,33,34,35)/t19-,21?,22-,23-,24?,25+,26?/m0/s1
• InChIKey: HPTQIWKEHOQBBD-RUSBKFPASA-N
• XLogP: 1.78
• TPSA: 259.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 59520722) is [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](COCO)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is HPTQIWKEHOQBBD-RUSBKFPASA-N. The full InChI is InChI=1S/C26H52O16P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)40-19(16-38-18-27)17-39-44(36,37)42-26-23(31)21(29)22(30)25(24(26)32)41-43(33,34)35/h19,21-27,29-32H,2-18H2,1H3,(H,36,37)(H2,33,34,35)/t19-,21?,22-,23-,24?,25+,26?/m0/s1.

What are the key properties of [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 682.63 g/mol, XLogP of 1.78, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(hydroxymethoxy)-3-[hydroxy-[(2S,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59520722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).