[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate

C42H77O12P — CID 156971428

About [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate

[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate (PubChem CID 156971428) has the molecular formula C42H77O12P and a molecular weight of 805.04 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate
• PubChem CID: 156971428
• Molecular Formula: C42H77O12P
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.52
• IUPAC Name: [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C42H77O12P/c1-4-5-19-25-35(43)29-30-39-37(38(44)31-42(47)54-39)26-21-17-18-23-28-41(46)53-36(33-52-55(48,49)50)32-51-40(45)27-22-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h17,21,29-30,34-39,42-44,47H,4-16,18-20,22-28,31-33H2,1-3H3,(H2,48,49,50)/b21-17-,30-29+/t35-,36+,37-,38-,39+,42?/m0/s1
• InChIKey: COMGRAAOARPPDM-UPSAKUQRSA-N
• XLogP: 8.76
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate (CID 156971428) is [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate is CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate?

The InChIKey is COMGRAAOARPPDM-UPSAKUQRSA-N. The full InChI is InChI=1S/C42H77O12P/c1-4-5-19-25-35(43)29-30-39-37(38(44)31-42(47)54-39)26-21-17-18-23-28-41(46)53-36(33-52-55(48,49)50)32-51-40(45)27-22-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h17,21,29-30,34-39,42-44,47H,4-16,18-20,22-28,31-33H2,1-3H3,(H2,48,49,50)/b21-17-,30-29+/t35-,36+,37-,38-,39+,42?/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate?

[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate has a molecular weight of 805.04 g/mol, XLogP of 8.76, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate is sourced from PubChem (CID 156971428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).