[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide

C39H78NO20P3 — CID 159234273

About [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide

[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide (PubChem CID 159234273) has the molecular formula C39H78NO20P3 and a molecular weight of 973.96 g/mol. Its IUPAC name is [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide.

Molecular Properties

• Compound Name: [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide
• PubChem CID: 159234273
• Molecular Formula: C39H78NO20P3
• Molecular Weight: 973.96 g/mol
• Exact Mass: 973.43
• IUPAC Name: [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide
• SMILES: CC#CC#CC#CC#CNC(=O)CCC.CCCCCCCCCCCCCCCC(=O)O[C@H](COCO)COP(=O)(O)OC1C(O)[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H53O19P3.C13H11NO.7H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)42-19(16-40-18-27)17-41-48(38,39)45-24-21(29)22(30)25(43-46(32,33)34)26(23(24)31)44-47(35,36)37;1-3-5-6-7-8-9-10-12-14-13(15)11-4-2;;;;;;;/h19,21-27,29-31H,2-18H2,1H3,(H,38,39)(H2,32,33,34)(H2,35,36,37);4,11H2,1-2H3,(H,14,15);7*1H/t19-,21?,22+,23-,24?,25+,26?;;;;;;;;/m1......../s1
• InChIKey: KTGVQIVDKBHJMT-KSHLLRCNSA-N
• XLogP: 4.52
• TPSA: 334.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.96
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide?

The IUPAC name of [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide (CID 159234273) is [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide.

What is the SMILES notation for [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide?

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

The InChIKey is KTGVQIVDKBHJMT-KSHLLRCNSA-N. The full InChI is InChI=1S/C26H53O19P3.C13H11NO.7H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)42-19(16-40-18-27)17-41-48(38,39)45-24-21(29)22(30)25(43-46(32,33)34)26(23(24)31)44-47(35,36)37;1-3-5-6-7-8-9-10-12-14-13(15)11-4-2;;;;;;;/h19,21-27,29-31H,2-18H2,1H3,(H,38,39)(H2,32,33,34)(H2,35,36,37);4,11H2,1-2H3,(H,14,15);7*1H/t19-,21?,22+,23-,24?,25+,26?;;;;;;;;/m1......../s1.

What are the key properties of [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide?

[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide has a molecular weight of 973.96 g/mol, XLogP of 4.52, 29 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen;N-nona-1,3,5,7-tetraynylbutanamide is sourced from PubChem (CID 159234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).