[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate

C42H80O17P2 — CID 59522238

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate (PubChem CID 59522238) has the molecular formula C42H80O17P2 and a molecular weight of 919.03 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate
• PubChem CID: 59522238
• Molecular Formula: C42H80O17P2
• Molecular Weight: 919.03 g/mol
• Exact Mass: 918.49
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C42H80O17P2/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-30-36(45)57-34(31-55-35(44)29-25-22-19-16-14-13-15-18-21-24-28-33(43)27-4-2)32-56-61(53,54)59-42-39(48)37(46)38(47)41(40(42)49)58-60(50,51)52/h34,37-42,46-49H,3-32H2,1-2H3,(H,53,54)(H2,50,51,52)/t34-,37+,38?,39?,40-,41-,42?/m1/s1
• InChIKey: VYSXQCYSLLQQSI-SEYQPKRUSA-N
• XLogP: 7.41
• TPSA: 273.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.03
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate (CID 59522238) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate?

The InChIKey is VYSXQCYSLLQQSI-SEYQPKRUSA-N. The full InChI is InChI=1S/C42H80O17P2/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-30-36(45)57-34(31-55-35(44)29-25-22-19-16-14-13-15-18-21-24-28-33(43)27-4-2)32-56-61(53,54)59-42-39(48)37(46)38(47)41(40(42)49)58-60(50,51)52/h34,37-42,46-49H,3-32H2,1-2H3,(H,53,54)(H2,50,51,52)/t34-,37+,38?,39?,40-,41-,42?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate has a molecular weight of 919.03 g/mol, XLogP of 7.41, 39 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate is sourced from PubChem (CID 59522238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).