[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C37H52O16P2 — CID 89019768

About [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 89019768) has the molecular formula C37H52O16P2 and a molecular weight of 814.75 g/mol. Its IUPAC name is [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 89019768
• Molecular Formula: C37H52O16P2
• Molecular Weight: 814.75 g/mol
• Exact Mass: 814.27
• IUPAC Name: [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H52O16P2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)51-29(27-49-30(38)25-23-21-19-17-12-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)33(41)36(35(37)43)52-54(44,45)46/h29,32-37,40-43H,3,5,7,9,11,13-16,18,20,22,24,26-28H2,1-2H3,(H,47,48)(H2,44,45,46)/t29-,32-,33?,34-,35?,36+,37?/m1/s1
• InChIKey: YVMFKYAKAQQRPN-HEFOHKGUSA-N
• XLogP: 2.40
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.75
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 89019768) is [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is YVMFKYAKAQQRPN-HEFOHKGUSA-N. The full InChI is InChI=1S/C37H52O16P2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)51-29(27-49-30(38)25-23-21-19-17-12-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)33(41)36(35(37)43)52-54(44,45)46/h29,32-37,40-43H,3,5,7,9,11,13-16,18,20,22,24,26-28H2,1-2H3,(H,47,48)(H2,44,45,46)/t29-,32-,33?,34-,35?,36+,37?/m1/s1.

What are the key properties of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 814.75 g/mol, XLogP of 2.40, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 89019768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).