[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate

C40H50O16P2 — CID 59520707

About [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59520707) has the molecular formula C40H50O16P2 and a molecular weight of 848.77 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
• PubChem CID: 59520707
• Molecular Formula: C40H50O16P2
• Molecular Weight: 848.77 g/mol
• Exact Mass: 848.26
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H50O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)54-32(30-52-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-53-58(50,51)56-40-37(45)35(43)39(36(44)38(40)46)55-57(47,48)49/h2,32,35-40,43-46H,3,5,7,9,11,13,15,17,19,21,23,25,27,29-31H2,1H3,(H,50,51)(H2,47,48,49)/t32-,35-,36+,37?,38-,39?,40?/m1/s1
• InChIKey: YUJVQMFVHWRZLZ-LGMUWDPASA-N
• XLogP: 2.01
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.77
LogP ≤ 5	2.01
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-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate (CID 59520707) is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?

The InChIKey is YUJVQMFVHWRZLZ-LGMUWDPASA-N. The full InChI is InChI=1S/C40H50O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)54-32(30-52-33(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-53-58(50,51)56-40-37(45)35(43)39(36(44)38(40)46)55-57(47,48)49/h2,32,35-40,43-46H,3,5,7,9,11,13,15,17,19,21,23,25,27,29-31H2,1H3,(H,50,51)(H2,47,48,49)/t32-,35-,36+,37?,38-,39?,40?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 848.77 g/mol, XLogP of 2.01, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59520707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).