[(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate

C30H57N2O16P — CID 155454776

About [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate

[(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate (PubChem CID 155454776) has the molecular formula C30H57N2O16P and a molecular weight of 732.76 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate
• PubChem CID: 155454776
• Molecular Formula: C30H57N2O16P
• Molecular Weight: 732.76 g/mol
• Exact Mass: 732.34
• IUPAC Name: [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCCOC[C@H](COP(=O)(O)OC(C)(C)C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H57N2O16P/c1-17-24(36)26(38)22(31-18(2)34)28(45-17)43-13-11-9-7-8-10-12-42-15-20(16-44-49(40,41)48-30(4,5)6)46-29-23(32-19(3)35)27(39)25(37)21(14-33)47-29/h17,20-29,33,36-39H,7-16H2,1-6H3,(H,31,34)(H,32,35)(H,40,41)/t17-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
• InChIKey: LDEVPCLWCAVENN-ZHZYOYFVSA-N
• XLogP: -0.80
• TPSA: 261.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.76
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate?

The IUPAC name of [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate (CID 155454776) is [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate.

What is the SMILES notation for [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate?

The canonical SMILES for [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate is CC(=O)N[C@H]1[C@H](OCCCCCCCOC[C@H](COP(=O)(O)OC(C)(C)C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate?

The InChIKey is LDEVPCLWCAVENN-ZHZYOYFVSA-N. The full InChI is InChI=1S/C30H57N2O16P/c1-17-24(36)26(38)22(31-18(2)34)28(45-17)43-13-11-9-7-8-10-12-42-15-20(16-44-49(40,41)48-30(4,5)6)46-29-23(32-19(3)35)27(39)25(37)21(14-33)47-29/h17,20-29,33,36-39H,7-16H2,1-6H3,(H,31,34)(H,32,35)(H,40,41)/t17-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1.

What are the key properties of [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate?

[(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate has a molecular weight of 732.76 g/mol, XLogP of -0.80, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 155454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).