[(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate

C38H74NO16P — CID 132556289

About [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate

[(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate (PubChem CID 132556289) has the molecular formula C38H74NO16P and a molecular weight of 831.97 g/mol. Its IUPAC name is [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate
• PubChem CID: 132556289
• Molecular Formula: C38H74NO16P
• Molecular Weight: 831.97 g/mol
• Exact Mass: 831.47
• IUPAC Name: [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C38H74NO16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(42)51-24-26(41)25-52-56(49,50)55-37-35(48)33(46)32(45)34(47)36(37)54-38-29(39)31(44)30(43)27(23-40)53-38/h26-27,29-38,40-41,43-48H,2-25,39H2,1H3,(H,49,50)/t26-,27+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+/m0/s1
• InChIKey: JLEGTJHHGKRRRI-IAUSOBKKSA-N
• XLogP: 2.21
• TPSA: 288.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.97
LogP ≤ 5	2.21
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 [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate?

The IUPAC name of [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate (CID 132556289) is [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate.

What is the SMILES notation for [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate?

The canonical SMILES for [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.

What is the InChIKey of [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate?

The InChIKey is JLEGTJHHGKRRRI-IAUSOBKKSA-N. The full InChI is InChI=1S/C38H74NO16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(42)51-24-26(41)25-52-56(49,50)55-37-35(48)33(46)32(45)34(47)36(37)54-38-29(39)31(44)30(43)27(23-40)53-38/h26-27,29-38,40-41,43-48H,2-25,39H2,1H3,(H,49,50)/t26-,27+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+/m0/s1.

What are the key properties of [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate?

[(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate has a molecular weight of 831.97 g/mol, XLogP of 2.21, 31 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tricosanoate is sourced from PubChem (CID 132556289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).