[(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate

C41H82O22P4S — CID 59520882

About [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate

[(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate (PubChem CID 59520882) has the molecular formula C41H82O22P4S and a molecular weight of 1083.05 g/mol. Its IUPAC name is [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate
• PubChem CID: 59520882
• Molecular Formula: C41H82O22P4S
• Molecular Weight: 1083.05 g/mol
• Exact Mass: 1082.40
• IUPAC Name: [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C41H82O22P4S/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(43)59-33(31-57-34(42)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-68)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45,68H,2-32H2,1H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36-,37?,38?,39-,40+,41?/m1/s1
• InChIKey: ZVSRXSXZQPYLNW-ADSOVDGTSA-N
• XLogP: 7.99
• TPSA: 349.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.05
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate?

The IUPAC name of [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate (CID 59520882) is [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate.

What is the SMILES notation for [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate?

The canonical SMILES for [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate?

The InChIKey is ZVSRXSXZQPYLNW-ADSOVDGTSA-N. The full InChI is InChI=1S/C41H82O22P4S/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(43)59-33(31-57-34(42)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-68)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45,68H,2-32H2,1H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36-,37?,38?,39-,40+,41?/m1/s1.

What are the key properties of [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate?

[(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate has a molecular weight of 1083.05 g/mol, XLogP of 7.99, 43 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 16-sulfanylhexadecanoate is sourced from PubChem (CID 59520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).