[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide

C44H87NO17P2 — CID 158100802

About [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide

[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide (PubChem CID 158100802) has the molecular formula C44H87NO17P2 and a molecular weight of 964.12 g/mol. Its IUPAC name is [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide.

Molecular Properties

• Compound Name: [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide
• PubChem CID: 158100802
• Molecular Formula: C44H87NO17P2
• Molecular Weight: 964.12 g/mol
• Exact Mass: 963.54
• IUPAC Name: [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide
• SMILES: C#CC#CC#CC#CC#CC#CC#CNC(=O)CCC.CCCCCCCCCCCCCCCC(=O)O[C@H](COCO)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)C(O)[C@@H]1O.[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/C26H52O16P2.C18H9NO.13H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)40-19(16-38-18-27)17-39-44(36,37)42-26-23(31)21(29)25(22(30)24(26)32)41-43(33,34)35;1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20)16-4-2;;;;;;;;;;;;;/h19,21-27,29-32H,2-18H2,1H3,(H,36,37)(H2,33,34,35);1H,4,16H2,2H3,(H,19,20);13*1H/t19-,21+,22?,23?,24+,25?,26?;;;;;;;;;;;;;;/m1............../s1
• InChIKey: FPFPMWYYAYYCBU-SOKRNYOZSA-N
• XLogP: 5.49
• TPSA: 288.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.12
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide?

The IUPAC name of [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide (CID 158100802) is [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide.

What is the SMILES notation for [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide?

The canonical SMILES for [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide is C#CC#CC#CC#CC#CC#CC#CNC(=O)CCC.CCCCCCCCCCCCCCCC(=O)O[C@H](COCO)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)C(O)[C@@H]1O.[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 [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide?

The InChIKey is FPFPMWYYAYYCBU-SOKRNYOZSA-N. The full InChI is InChI=1S/C26H52O16P2.C18H9NO.13H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)40-19(16-38-18-27)17-39-44(36,37)42-26-23(31)21(29)25(22(30)24(26)32)41-43(33,34)35;1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20)16-4-2;;;;;;;;;;;;;/h19,21-27,29-32H,2-18H2,1H3,(H,36,37)(H2,33,34,35);1H,4,16H2,2H3,(H,19,20);13*1H/t19-,21+,22?,23?,24+,25?,26?;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide?

[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide has a molecular weight of 964.12 g/mol, XLogP of 5.49, 27 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-tetradeca-1,3,5,7,9,11,13-heptaynylbutanamide is sourced from PubChem (CID 158100802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).