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

C38H50O16P2 — CID 59521255

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

[(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59521255) has the molecular formula C38H50O16P2 and a molecular weight of 824.75 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate
• PubChem CID: 59521255
• Molecular Formula: C38H50O16P2
• Molecular Weight: 824.75 g/mol
• Exact Mass: 824.26
• IUPAC Name: [(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate
• SMILES: C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H50O16P2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)52-30(28-50-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-51-56(48,49)54-38-35(43)33(41)34(42)37(36(38)44)53-55(45,46)47/h2,30,33-38,41-44H,3,5,7,9,11,13,15-17,19,21,23,25,27-29H2,1H3,(H,48,49)(H2,45,46,47)/t30-,33+,34?,35?,36-,37-,38?/m1/s1
• InChIKey: QNQHJQNFSYQQAN-ALKRQTSSSA-N
• XLogP: 2.01
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.75
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-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate (CID 59521255) is [(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate.

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

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

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

The InChIKey is QNQHJQNFSYQQAN-ALKRQTSSSA-N. The full InChI is InChI=1S/C38H50O16P2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(40)52-30(28-50-31(39)26-24-22-20-18-14-12-10-8-6-4-2)29-51-56(48,49)54-38-35(43)33(41)34(42)37(36(38)44)53-55(45,46)47/h2,30,33-38,41-44H,3,5,7,9,11,13,15-17,19,21,23,25,27-29H2,1H3,(H,48,49)(H2,45,46,47)/t30-,33+,34?,35?,36-,37-,38?/m1/s1.

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

[(2R)-1-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 824.75 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-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).