[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate

About [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate

[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate (PubChem CID 132996255) has the molecular formula C44H82O15 and a molecular weight of 851.12 g/mol. Its IUPAC name is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name	[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate
PubChem CID	132996255
Molecular Formula	C44H82O15
Molecular Weight	851.12 g/mol
Exact Mass	850.57
IUPAC Name	[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate
SMILES	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C44H82O15/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-36(47)57-32(29-54-35(46)26-24-22-20-18-14-12-10-8-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h32-34,37-45,48-53H,3-31H2,1-2H3
InChIKey	NHYUKEAJQNPGSF-UHFFFAOYSA-N
XLogP	4.87
TPSA	231.13 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	35
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate (CID 132996255) is [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate.

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

The canonical SMILES for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is NHYUKEAJQNPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O15/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-36(47)57-32(29-54-35(46)26-24-22-20-18-14-12-10-8-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h32-34,37-45,48-53H,3-31H2,1-2H3.

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

[1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate has a molecular weight of 851.12 g/mol, XLogP of 4.87, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tridecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 132996255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).