azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen

C42H83NO16P2 — CID 159354467

About azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen

azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen (PubChem CID 159354467) has the molecular formula C42H83NO16P2 and a molecular weight of 920.07 g/mol. Its IUPAC name is azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen.

Molecular Properties

• Compound Name: azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
• PubChem CID: 159354467
• Molecular Formula: C42H83NO16P2
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.52
• IUPAC Name: azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@H](O)[C@H](O)C(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].[H][H].[H][H]
• InChI: InChI=1S/C42H50O16P2.H3N.15H2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)54-32-34(56-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-55-60(52,53)58-42-39(47)37(45)38(46)41(40(42)48)57-59(49,50)51;;;;;;;;;;;;;;;;/h1,34,37-42,45-48H,4,6,8,10,12,14,16,18,21,23,25,27,29,31-33H2,2H3,(H,52,53)(H2,49,50,51);1H3;15*1H/t34-,37-,38+,39?,40+,41?,42?;;;;;;;;;;;;;;;;/m1................/s1
• InChIKey: QWWKPGVNCXZVNX-INPPWPJASA-N
• XLogP: 5.87
• TPSA: 291.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	5.87
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)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The IUPAC name of azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen (CID 159354467) is azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen.

What is the SMILES notation for azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The canonical SMILES for azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@H](O)[C@H](O)C(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].[H][H].[H][H].

What is the InChIKey of azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The InChIKey is QWWKPGVNCXZVNX-INPPWPJASA-N. The full InChI is InChI=1S/C42H50O16P2.H3N.15H2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)54-32-34(56-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-55-60(52,53)58-42-39(47)37(45)38(46)41(40(42)48)57-59(49,50)51;;;;;;;;;;;;;;;;/h1,34,37-42,45-48H,4,6,8,10,12,14,16,18,21,23,25,27,29,31-33H2,2H3,(H,52,53)(H2,49,50,51);1H3;15*1H/t34-,37-,38+,39?,40+,41?,42?;;;;;;;;;;;;;;;;/m1................/s1.

What are the key properties of azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen has a molecular weight of 920.07 g/mol, XLogP of 5.87, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,4S,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen is sourced from PubChem (CID 159354467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).