[(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C43H72O15 — CID 134736834

About [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134736834) has the molecular formula C43H72O15 and a molecular weight of 829.03 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134736834
• Molecular Formula: C43H72O15
• Molecular Weight: 829.03 g/mol
• Exact Mass: 828.49
• IUPAC Name: [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=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)CCCCCCCCC
• InChI: InChI=1S/C43H72O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-34(45)53-28-31(56-35(46)26-24-22-19-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h5,7,9,11-15,31-33,36-44,47-52H,3-4,6,8,10,16-30H2,1-2H3/b7-5+,11-9+,13-12+,15-14+/t31-,32-,33-,36+,37+,38?,39?,40?,41?,42-,43-/m1/s1
• InChIKey: HWHBWLGEFVFUFN-KLSTXDQZSA-N
• XLogP: 3.59
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.03
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134736834) is [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=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)CCCCCCCCC.

What is the InChIKey of [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is HWHBWLGEFVFUFN-KLSTXDQZSA-N. The full InChI is InChI=1S/C43H72O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-34(45)53-28-31(56-35(46)26-24-22-19-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h5,7,9,11-15,31-33,36-44,47-52H,3-4,6,8,10,16-30H2,1-2H3/b7-5+,11-9+,13-12+,15-14+/t31-,32-,33-,36+,37+,38?,39?,40?,41?,42-,43-/m1/s1.

What are the key properties of [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 829.03 g/mol, XLogP of 3.59, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-decanoyloxy-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]oxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134736834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).