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

C41H82NO19P3 — CID 162146832

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

azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (PubChem CID 162146832) has the molecular formula C41H82NO19P3 and a molecular weight of 986.02 g/mol. Its IUPAC name is azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
• PubChem CID: 162146832
• Molecular Formula: C41H82NO19P3
• Molecular Weight: 986.02 g/mol
• Exact Mass: 985.47
• IUPAC Name: azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(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/C41H53O19P3.H3N.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52;;;;;;;;;;;;;;/h33,36-41,44-46H,4,6,8,10,12,14,16,18,20,22,24,26,28,30-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);1H3;13*1H/t33-,36+,37?,38?,39?,40-,41+;;;;;;;;;;;;;;/m1............../s1
• InChIKey: UJOPMIIJGGBKJR-HCPBIMHDSA-N
• XLogP: 5.88
• TPSA: 337.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (CID 162146832) is azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]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](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The InChIKey is UJOPMIIJGGBKJR-HCPBIMHDSA-N. The full InChI is InChI=1S/C41H53O19P3.H3N.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52;;;;;;;;;;;;;;/h33,36-41,44-46H,4,6,8,10,12,14,16,18,20,22,24,26,28,30-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

azane;[(2R)-1-hexadeca-2,4,6,8,10,12,14-heptaynoyloxy-3-[hydroxy-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen has a molecular weight of 986.02 g/mol, XLogP of 5.88, 26 rotatable bonds, 9 hydrogen bond donors, and 15 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-[(2S,4R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen is sourced from PubChem (CID 162146832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).