azane;[(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 hydrogen

C40H79NO16P2 — CID 161443611

About azane;[(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 hydrogen

azane;[(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 hydrogen (PubChem CID 161443611) has the molecular formula C40H79NO16P2 and a molecular weight of 892.01 g/mol. Its IUPAC name is azane;[(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 hydrogen.

Molecular Properties

• Compound Name: azane;[(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 hydrogen
• PubChem CID: 161443611
• Molecular Formula: C40H79NO16P2
• Molecular Weight: 892.01 g/mol
• Exact Mass: 891.49
• IUPAC Name: azane;[(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 hydrogen
• 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.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C40H50O16P2.H3N.13H2/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);1H3;13*1H/t32-,35-,36+,37?,38-,39?,40?;;;;;;;;;;;;;;/m1............../s1
• InChIKey: BYRYNSQVMDVZIA-IJAYHIDSSA-N
• XLogP: 5.37
• TPSA: 291.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 azane;[(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 hydrogen?

The IUPAC name of azane;[(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 hydrogen (CID 161443611) is azane;[(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 hydrogen.

What is the SMILES notation for azane;[(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 hydrogen?

The canonical SMILES for azane;[(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 hydrogen 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.N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of azane;[(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 hydrogen?

The InChIKey is BYRYNSQVMDVZIA-IJAYHIDSSA-N. The full InChI is InChI=1S/C40H50O16P2.H3N.13H2/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);1H3;13*1H/t32-,35-,36+,37?,38-,39?,40?;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of azane;[(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 hydrogen?

azane;[(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 hydrogen has a molecular weight of 892.01 g/mol, XLogP of 5.37, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(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 hydrogen is sourced from PubChem (CID 161443611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).