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

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] heptadecanoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptadecanoate (PubChem CID 138121670) has the molecular formula C34H62O15 and a molecular weight of 710.85 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] heptadecanoate.

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] heptadecanoate
PubChem CID	138121670
Molecular Formula	C34H62O15
Molecular Weight	710.85 g/mol
Exact Mass	710.41
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] heptadecanoate
SMILES	CCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C34H62O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(37)47-23(19-44-22(2)36)20-45-33-32(43)30(41)28(39)25(49-33)21-46-34-31(42)29(40)27(38)24(18-35)48-34/h23-25,27-35,38-43H,3-21H2,1-2H3
InChIKey	ASKYRXNMGBJSQD-UHFFFAOYSA-N
XLogP	0.97
TPSA	231.13 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	25
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	0.97
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] heptadecanoate?

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] heptadecanoate (CID 138121670) 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] heptadecanoate.

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] heptadecanoate?

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] heptadecanoate is CCCCCCCCCCCCCCCCC(=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] heptadecanoate?

The InChIKey is ASKYRXNMGBJSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(37)47-23(19-44-22(2)36)20-45-33-32(43)30(41)28(39)25(49-33)21-46-34-31(42)29(40)27(38)24(18-35)48-34/h23-25,27-35,38-43H,3-21H2,1-2H3.

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] heptadecanoate?

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptadecanoate has a molecular weight of 710.85 g/mol, XLogP of 0.97, 25 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] heptadecanoate is sourced from PubChem (CID 138121670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).