[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate

C36H70O16P2S — CID 59521475

About [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate (PubChem CID 59521475) has the molecular formula C36H70O16P2S and a molecular weight of 852.95 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate
• PubChem CID: 59521475
• Molecular Formula: C36H70O16P2S
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.39
• IUPAC Name: [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H70O16P2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-30(38)50-28(26-48-29(37)23-20-17-14-12-13-16-19-22-25-55)27-49-54(46,47)52-36-33(41)31(39)35(32(40)34(36)42)51-53(43,44)45/h28,31-36,39-42,55H,2-27H2,1H3,(H,46,47)(H2,43,44,45)/t28-,31-,32+,33+,34?,35?,36?/m1/s1
• InChIKey: NQPRPARLWYYXIT-ZSUJHVEDSA-N
• XLogP: 5.80
• TPSA: 256.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	5.80
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': '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)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate (CID 59521475) is [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate?

The InChIKey is NQPRPARLWYYXIT-ZSUJHVEDSA-N. The full InChI is InChI=1S/C36H70O16P2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-30(38)50-28(26-48-29(37)23-20-17-14-12-13-16-19-22-25-55)27-49-54(46,47)52-36-33(41)31(39)35(32(40)34(36)42)51-53(43,44)45/h28,31-36,39-42,55H,2-27H2,1H3,(H,46,47)(H2,43,44,45)/t28-,31-,32+,33+,34?,35?,36?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate has a molecular weight of 852.95 g/mol, XLogP of 5.80, 34 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(11-sulfanylundecanoyloxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 59521475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).