S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen

C46H91O20P3S — CID 158862813

About S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen

S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (PubChem CID 158862813) has the molecular formula C46H91O20P3S and a molecular weight of 1089.20 g/mol. Its IUPAC name is S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
• PubChem CID: 158862813
• Molecular Formula: C46H91O20P3S
• Molecular Weight: 1089.20 g/mol
• Exact Mass: 1088.50
• IUPAC Name: S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CSC(=O)CCC.CCCCCCCCCCCCCCCC(=O)O[C@H](COCO)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)C(OP(=O)(O)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].[H][H].[H][H]
• InChI: InChI=1S/C26H53O19P3.C20H8OS.15H2/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)45-26-22(30)24(43-46(32,33)34)21(29)25(23(26)31)44-47(35,36)37;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2;;;;;;;;;;;;;;;/h19,21-27,29-31H,2-18H2,1H3,(H,38,39)(H2,32,33,34)(H2,35,36,37);1H,4,18H2,2H3;15*1H/t19-,21?,22+,23?,24?,25-,26?;;;;;;;;;;;;;;;;/m1................/s1
• InChIKey: JAVXFWNIOSYNOU-VVFUVKBSSA-N
• XLogP: 7.25
• TPSA: 322.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.20
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The IUPAC name of S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen (CID 158862813) is S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen.

What is the SMILES notation for S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The canonical SMILES for S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CSC(=O)CCC.CCCCCCCCCCCCCCCC(=O)O[C@H](COCO)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)C(OP(=O)(O)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].[H][H].[H][H].

What is the InChIKey of S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

The InChIKey is JAVXFWNIOSYNOU-VVFUVKBSSA-N. The full InChI is InChI=1S/C26H53O19P3.C20H8OS.15H2/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)45-26-22(30)24(43-46(32,33)34)21(29)25(23(26)31)44-47(35,36)37;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2;;;;;;;;;;;;;;;/h19,21-27,29-31H,2-18H2,1H3,(H,38,39)(H2,32,33,34)(H2,35,36,37);1H,4,18H2,2H3;15*1H/t19-,21?,22+,23?,24?,25-,26?;;;;;;;;;;;;;;;;/m1................/s1.

What are the key properties of S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen?

S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen has a molecular weight of 1089.20 g/mol, XLogP of 7.25, 29 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen is sourced from PubChem (CID 158862813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).