[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate

C47H82O17P2 — CID 156982185

About [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate (PubChem CID 156982185) has the molecular formula C47H82O17P2 and a molecular weight of 981.10 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 156982185
• Molecular Formula: C47H82O17P2
• Molecular Weight: 981.10 g/mol
• Exact Mass: 980.50
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C47H82O17P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(49)61-37(36-60-66(57,58)64-47-44(52)42(50)43(51)46(45(47)53)63-65(54,55)56)35-59-40(48)34-30-32-39-38(62-39)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,26,28,37-39,42-47,50-53H,3-11,16-19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,15-13-,22-20-,28-26-/t37-,38?,39?,42?,43?,44?,45?,46-,47+/m1/s1
• InChIKey: CVIIEGBWBCEIFK-BUXHAVRCSA-N
• XLogP: 8.27
• TPSA: 268.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.10
LogP ≤ 5	8.27
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)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate (CID 156982185) is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is CVIIEGBWBCEIFK-BUXHAVRCSA-N. The full InChI is InChI=1S/C47H82O17P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(49)61-37(36-60-66(57,58)64-47-44(52)42(50)43(51)46(45(47)53)63-65(54,55)56)35-59-40(48)34-30-32-39-38(62-39)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12-15,20,22,26,28,37-39,42-47,50-53H,3-11,16-19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,15-13-,22-20-,28-26-/t37-,38?,39?,42?,43?,44?,45?,46-,47+/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 981.10 g/mol, XLogP of 8.27, 39 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156982185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).