[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate

C45H82O17P2 — CID 156982445

About [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate (PubChem CID 156982445) has the molecular formula C45H82O17P2 and a molecular weight of 957.08 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate
• PubChem CID: 156982445
• Molecular Formula: C45H82O17P2
• Molecular Weight: 957.08 g/mol
• Exact Mass: 956.50
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C45H82O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-38(46)57-33-35(34-58-64(55,56)62-45-42(50)40(48)41(49)44(43(45)51)61-63(52,53)54)59-39(47)32-28-24-20-22-26-30-37-36(60-37)29-25-21-10-8-6-4-2/h14-15,21,25,35-37,40-45,48-51H,3-13,16-20,22-24,26-34H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-14-,25-21-/t35-,36?,37?,40?,41?,42?,43?,44-,45+/m1/s1
• InChIKey: AFNZZWWRPPDQOV-MKBNJPDNSA-N
• XLogP: 7.94
• TPSA: 268.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.08
LogP ≤ 5	7.94
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate (CID 156982445) is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate?

The InChIKey is AFNZZWWRPPDQOV-MKBNJPDNSA-N. The full InChI is InChI=1S/C45H82O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-38(46)57-33-35(34-58-64(55,56)62-45-42(50)40(48)41(49)44(43(45)51)61-63(52,53)54)59-39(47)32-28-24-20-22-26-30-37-36(60-37)29-25-21-10-8-6-4-2/h14-15,21,25,35-37,40-45,48-51H,3-13,16-20,22-24,26-34H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-14-,25-21-/t35-,36?,37?,40?,41?,42?,43?,44-,45+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate?

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate has a molecular weight of 957.08 g/mol, XLogP of 7.94, 39 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 156982445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).