[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate

C37H61NO13 — CID 101270964

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate (PubChem CID 101270964) has the molecular formula C37H61NO13 and a molecular weight of 727.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate
• PubChem CID: 101270964
• Molecular Formula: C37H61NO13
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.41
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H61NO13/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(41)38-26(21-25-18-15-14-16-19-25)35(47)48-23-28-30(42)32(44)33(45)36(49-28)51-37(24-40)34(46)31(43)27(22-39)50-37/h14-16,18-19,26-28,30-34,36,39-40,42-46H,2-13,17,20-24H2,1H3,(H,38,41)/t26-,27+,28+,30+,31+,32-,33+,34-,36+,37-/m0/s1
• InChIKey: WZBWEGDWUGRCHM-KLRLLSBVSA-N
• XLogP: 1.36
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate (CID 101270964) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate?

The InChIKey is WZBWEGDWUGRCHM-KLRLLSBVSA-N. The full InChI is InChI=1S/C37H61NO13/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(41)38-26(21-25-18-15-14-16-19-25)35(47)48-23-28-30(42)32(44)33(45)36(49-28)51-37(24-40)34(46)31(43)27(22-39)50-37/h14-16,18-19,26-28,30-34,36,39-40,42-46H,2-13,17,20-24H2,1H3,(H,38,41)/t26-,27+,28+,30+,31+,32-,33+,34-,36+,37-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate?

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate has a molecular weight of 727.89 g/mol, XLogP of 1.36, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-(hexadecanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 101270964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).