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

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

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate (PubChem CID 138223828) has the molecular formula C40H74O15 and a molecular weight of 795.02 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate.

Molecular Properties

Compound Name	[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate
PubChem CID	138223828
Molecular Formula	C40H74O15
Molecular Weight	795.02 g/mol
Exact Mass	794.50
IUPAC Name	[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate
SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C40H74O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(43)53-29(25-50-28(2)42)26-51-39-38(49)36(47)34(45)31(55-39)27-52-40-37(48)35(46)33(44)30(24-41)54-40/h29-31,33-41,44-49H,3-27H2,1-2H3
InChIKey	NXQSBVPYUVZHQI-UHFFFAOYSA-N
XLogP	3.31
TPSA	231.13 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate (CID 138223828) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate.

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

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

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

The InChIKey is NXQSBVPYUVZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(43)53-29(25-50-28(2)42)26-51-39-38(49)36(47)34(45)31(55-39)27-52-40-37(48)35(46)33(44)30(24-41)54-40/h29-31,33-41,44-49H,3-27H2,1-2H3.

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

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate 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 [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate is sourced from PubChem (CID 138223828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).