[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate

C35H69O19P3S — CID 59521189

About [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate (PubChem CID 59521189) has the molecular formula C35H69O19P3S and a molecular weight of 918.91 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate
• PubChem CID: 59521189
• Molecular Formula: C35H69O19P3S
• Molecular Weight: 918.91 g/mol
• Exact Mass: 918.34
• IUPAC Name: [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H69O19P3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-23-29(37)51-27(25-49-28(36)22-19-16-14-12-15-18-21-24-58)26-50-57(47,48)54-33-30(38)31(39)34(52-55(41,42)43)35(32(33)40)53-56(44,45)46/h27,30-35,38-40,58H,2-26H2,1H3,(H,47,48)(H2,41,42,43)(H2,44,45,46)/t27-,30+,31-,32?,33?,34?,35+/m1/s1
• InChIKey: DNTQWFBMMNCNHN-RZMGITMUSA-N
• XLogP: 5.53
• TPSA: 302.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	918.91
LogP ≤ 5	5.53
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate (CID 59521189) is [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate?

The InChIKey is DNTQWFBMMNCNHN-RZMGITMUSA-N. The full InChI is InChI=1S/C35H69O19P3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-23-29(37)51-27(25-49-28(36)22-19-16-14-12-15-18-21-24-58)26-50-57(47,48)54-33-30(38)31(39)34(52-55(41,42)43)35(32(33)40)53-56(44,45)46/h27,30-35,38-40,58H,2-26H2,1H3,(H,47,48)(H2,41,42,43)(H2,44,45,46)/t27-,30+,31-,32?,33?,34?,35+/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate has a molecular weight of 918.91 g/mol, XLogP of 5.53, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 59521189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).