azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen

C41H81NO16P2 — CID 160970238

About azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen

azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (PubChem CID 160970238) has the molecular formula C41H81NO16P2 and a molecular weight of 906.04 g/mol. Its IUPAC name is azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
• PubChem CID: 160970238
• Molecular Formula: C41H81NO16P2
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.50
• IUPAC Name: azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
• SMILES: CC#CC#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.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/C41H52O16P2.H3N.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50;;;;;;;;;;;;;;/h33,36-41,44-47H,4,6,8,10,12,14,16,18,20,22,24,26,28,30-32H2,1-2H3,(H,51,52)(H2,48,49,50);1H3;13*1H/t33-,36+,37?,38?,39-,40-,41?;;;;;;;;;;;;;;/m1............../s1
• InChIKey: YUTWOHUAMBYWMC-SCKYTIDMSA-N
• XLogP: 5.76
• TPSA: 291.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	5.76
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-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The IUPAC name of azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (CID 160970238) is azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen.

What is the SMILES notation for azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The canonical SMILES for azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen is CC#CC#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.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-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The InChIKey is YUTWOHUAMBYWMC-SCKYTIDMSA-N. The full InChI is InChI=1S/C41H52O16P2.H3N.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50;;;;;;;;;;;;;;/h33,36-41,44-47H,4,6,8,10,12,14,16,18,20,22,24,26,28,30-32H2,1-2H3,(H,51,52)(H2,48,49,50);1H3;13*1H/t33-,36+,37?,38?,39-,40-,41?;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen has a molecular weight of 906.04 g/mol, XLogP of 5.76, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen is sourced from PubChem (CID 160970238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).