[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate

C41H80O16P2S — CID 89019934

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate (PubChem CID 89019934) has the molecular formula C41H80O16P2S and a molecular weight of 923.09 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate
• PubChem CID: 89019934
• Molecular Formula: C41H80O16P2S
• Molecular Weight: 923.09 g/mol
• Exact Mass: 922.46
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C41H80O16P2S/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(43)55-33(31-53-34(42)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-60)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47,60H,2-32H2,1H3,(H,51,52)(H2,48,49,50)/t33-,36-,37?,38-,39?,40+,41?/m1/s1
• InChIKey: VOCBWPRBCRIKDH-BHDWSJEYSA-N
• XLogP: 7.75
• TPSA: 256.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.09
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate (CID 89019934) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate?

The InChIKey is VOCBWPRBCRIKDH-BHDWSJEYSA-N. The full InChI is InChI=1S/C41H80O16P2S/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(43)55-33(31-53-34(42)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-60)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47,60H,2-32H2,1H3,(H,51,52)(H2,48,49,50)/t33-,36-,37?,38-,39?,40+,41?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate has a molecular weight of 923.09 g/mol, XLogP of 7.75, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 16-sulfanylhexadecanoate is sourced from PubChem (CID 89019934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).