[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate

C42H83O19P3S — CID 89019942

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate (PubChem CID 89019942) has the molecular formula C42H83O19P3S and a molecular weight of 1017.10 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate
• PubChem CID: 89019942
• Molecular Formula: C42H83O19P3S
• Molecular Weight: 1017.10 g/mol
• Exact Mass: 1016.45
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H83O19P3S/c1-2-3-4-5-6-7-8-11-15-18-21-24-27-30-36(44)58-34(32-56-35(43)29-26-23-20-17-14-12-9-10-13-16-19-22-25-28-31-65)33-57-64(54,55)61-40-37(45)38(46)41(59-62(48,49)50)42(39(40)47)60-63(51,52)53/h34,37-42,45-47,65H,2-33H2,1H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/t34-,37-,38+,39?,40?,41?,42-/m1/s1
• InChIKey: PQGRQUKZXPQCOH-LKGGIWJJSA-N
• XLogP: 8.26
• TPSA: 302.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.10
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate (CID 89019942) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate?

The InChIKey is PQGRQUKZXPQCOH-LKGGIWJJSA-N. The full InChI is InChI=1S/C42H83O19P3S/c1-2-3-4-5-6-7-8-11-15-18-21-24-27-30-36(44)58-34(32-56-35(43)29-26-23-20-17-14-12-9-10-13-16-19-22-25-28-31-65)33-57-64(54,55)61-40-37(45)38(46)41(59-62(48,49)50)42(39(40)47)60-63(51,52)53/h34,37-42,45-47,65H,2-33H2,1H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/t34-,37-,38+,39?,40?,41?,42-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate has a molecular weight of 1017.10 g/mol, XLogP of 8.26, 42 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate is sourced from PubChem (CID 89019942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).