[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate

C64H127NO39P4 — CID 163698127

About [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate

[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate (PubChem CID 163698127) has the molecular formula C64H127NO39P4 and a molecular weight of 1658.58 g/mol. Its IUPAC name is [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate
• PubChem CID: 163698127
• Molecular Formula: C64H127NO39P4
• Molecular Weight: 1658.58 g/mol
• Exact Mass: 1657.69
• IUPAC Name: [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate
• SMILES: COCCCOCC(CO)OCCCOP(=O)(O)OCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C64H127NO39P4/c1-47-55(71)57(73)51(39-67)102-61(47)91-27-11-5-8-14-31-94-105(77,78)97-34-18-24-87-43-64(46-101-108(83,84)100-37-21-30-90-50(38-66)42-86-23-17-22-85-4,44-88-25-19-35-98-106(79,80)95-32-15-9-6-12-28-92-62-48(2)56(72)58(74)52(40-68)103-62)45-89-26-20-36-99-107(81,82)96-33-16-10-7-13-29-93-63-54(65-49(3)70)60(76)59(75)53(41-69)104-63/h47-48,50-63,66-69,71-76H,5-46H2,1-4H3,(H,65,70)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t47?,48?,50?,51?,52?,53?,54?,55-,56-,57+,58+,59+,60-,61-,62-,63-,64?/m1/s1
• InChIKey: FZFQTKNLMMYDHX-QSHLXTMUSA-N
• XLogP: 1.37
• TPSA: 565.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 68
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.58
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

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 [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate?

The IUPAC name of [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate (CID 163698127) is [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate.

What is the SMILES notation for [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate?

The canonical SMILES for [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate is COCCCOCC(CO)OCCCOP(=O)(O)OCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate?

The InChIKey is FZFQTKNLMMYDHX-QSHLXTMUSA-N. The full InChI is InChI=1S/C64H127NO39P4/c1-47-55(71)57(73)51(39-67)102-61(47)91-27-11-5-8-14-31-94-105(77,78)97-34-18-24-87-43-64(46-101-108(83,84)100-37-21-30-90-50(38-66)42-86-23-17-22-85-4,44-88-25-19-35-98-106(79,80)95-32-15-9-6-12-28-92-62-48(2)56(72)58(74)52(40-68)103-62)45-89-26-20-36-99-107(81,82)96-33-16-10-7-13-29-93-63-54(65-49(3)70)60(76)59(75)53(41-69)104-63/h47-48,50-63,66-69,71-76H,5-46H2,1-4H3,(H,65,70)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t47?,48?,50?,51?,52?,53?,54?,55-,56-,57+,58+,59+,60-,61-,62-,63-,64?/m1/s1.

What are the key properties of [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate?

[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate has a molecular weight of 1658.58 g/mol, XLogP of 1.37, 68 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[1-hydroxy-3-(3-methoxypropoxy)propan-2-yl]oxypropyl hydrogen phosphate is sourced from PubChem (CID 163698127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).