[(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate

C40H74O15 — CID 134740224

About [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate

[(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate (PubChem CID 134740224) has the molecular formula C40H74O15 and a molecular weight of 795.02 g/mol. Its IUPAC name is [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate
• PubChem CID: 134740224
• Molecular Formula: C40H74O15
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.50
• IUPAC Name: [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C40H74O15/c1-3-5-7-9-11-13-14-15-17-18-20-22-31(42)50-25-28(53-32(43)23-21-19-16-12-10-8-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h28-30,33-41,44-49H,3-27H2,1-2H3/t28-,29-,30-,33+,34+,35?,36?,37?,38?,39-,40-/m1/s1
• InChIKey: JBAMMAIHDCPMTB-OAMDGEBOSA-N
• XLogP: 3.31
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate?

The IUPAC name of [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate (CID 134740224) is [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate.

What is the SMILES notation for [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate?

The canonical SMILES for [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate?

The InChIKey is JBAMMAIHDCPMTB-OAMDGEBOSA-N. The full InChI is InChI=1S/C40H74O15/c1-3-5-7-9-11-13-14-15-17-18-20-22-31(42)50-25-28(53-32(43)23-21-19-16-12-10-8-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h28-30,33-41,44-49H,3-27H2,1-2H3/t28-,29-,30-,33+,34+,35?,36?,37?,38?,39-,40-/m1/s1.

What are the key properties of [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate?

[(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate has a molecular weight of 795.02 g/mol, XLogP of 3.31, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-undecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 134740224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).