[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate

C40H81NO22P4 — CID 59521776

About [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 59521776) has the molecular formula C40H81NO22P4 and a molecular weight of 1051.97 g/mol. Its IUPAC name is [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 59521776
• Molecular Formula: C40H81NO22P4
• Molecular Weight: 1051.97 g/mol
• Exact Mass: 1051.42
• IUPAC Name: [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCN)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/C40H81NO22P4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(43)59-32(30-57-33(42)27-24-21-18-15-12-10-11-14-17-20-23-26-29-41)31-58-67(55,56)63-37-35(44)38(60-64(46,47)48)40(62-66(52,53)54)39(36(37)45)61-65(49,50)51/h32,35-40,44-45H,2-31,41H2,1H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t32-,35-,36?,37?,38-,39+,40?/m1/s1
• InChIKey: NVNMKKPPWAPUBR-WFXIOHGGSA-N
• XLogP: 6.62
• TPSA: 375.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.97
LogP ≤ 5	6.62
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 59521776) is [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCN)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)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is NVNMKKPPWAPUBR-WFXIOHGGSA-N. The full InChI is InChI=1S/C40H81NO22P4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-34(43)59-32(30-57-33(42)27-24-21-18-15-12-10-11-14-17-20-23-26-29-41)31-58-67(55,56)63-37-35(44)38(60-64(46,47)48)40(62-66(52,53)54)39(36(37)45)61-65(49,50)51/h32,35-40,44-45H,2-31,41H2,1H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t32-,35-,36?,37?,38-,39+,40?/m1/s1.

What are the key properties of [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 1051.97 g/mol, XLogP of 6.62, 42 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).