[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C45H80O17P2 — CID 156982551

About [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156982551) has the molecular formula C45H80O17P2 and a molecular weight of 955.07 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 156982551
• Molecular Formula: C45H80O17P2
• Molecular Weight: 955.07 g/mol
• Exact Mass: 954.49
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=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)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C45H80O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-38(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)32-28-24-21-18-17-19-22-26-30-37-36(60-37)29-25-6-4-2/h9-10,12-13,22,26,35-37,40-45,48-51H,3-8,11,14-21,23-25,27-34H2,1-2H3,(H,55,56)(H2,52,53,54)/b10-9-,13-12-,26-22-/t35-,36?,37?,40?,41?,42?,43?,44-,45+/m1/s1
• InChIKey: OMPUFKSPJZJXIN-XRQGBMCZSA-N
• XLogP: 7.72
• TPSA: 268.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.07
LogP ≤ 5	7.72
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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156982551) is [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=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)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is OMPUFKSPJZJXIN-XRQGBMCZSA-N. The full InChI is InChI=1S/C45H80O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-38(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)32-28-24-21-18-17-19-22-26-30-37-36(60-37)29-25-6-4-2/h9-10,12-13,22,26,35-37,40-45,48-51H,3-8,11,14-21,23-25,27-34H2,1-2H3,(H,55,56)(H2,52,53,54)/b10-9-,13-12-,26-22-/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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 955.07 g/mol, XLogP of 7.72, 38 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156982551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).