[(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate

C51H96O15 — CID 134756013

About [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate

[(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate (PubChem CID 134756013) has the molecular formula C51H96O15 and a molecular weight of 949.31 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate
• PubChem CID: 134756013
• Molecular Formula: C51H96O15
• Molecular Weight: 949.31 g/mol
• Exact Mass: 948.67
• IUPAC Name: [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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
• InChI: InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40+,41+,44-,45-,46?,47?,48?,49?,50+,51+/m1/s1
• InChIKey: OPZFUJLNUFOANT-HGRMZNIBSA-N
• XLogP: 7.61
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.31
LogP ≤ 5	7.61
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)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate?

The IUPAC name of [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate (CID 134756013) is [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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.

What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate?

The InChIKey is OPZFUJLNUFOANT-HGRMZNIBSA-N. The full InChI is InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40+,41+,44-,45-,46?,47?,48?,49?,50+,51+/m1/s1.

What are the key properties of [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate?

[(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate has a molecular weight of 949.31 g/mol, XLogP of 7.61, 42 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 134756013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).