[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate

C51H92O21 — CID 75071970

About [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate

[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate (PubChem CID 75071970) has the molecular formula C51H92O21 and a molecular weight of 1041.28 g/mol. Its IUPAC name is [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate.

Molecular Properties

• Compound Name: [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
• PubChem CID: 75071970
• Molecular Formula: C51H92O21
• Molecular Weight: 1041.28 g/mol
• Exact Mass: 1040.61
• IUPAC Name: [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
• SMILES: CCCCCCCCCC(CCCCCCCC(C)=O)OC1OC(CO)C(O)C(O)C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(OCCCC)C(OC(=O)CCC)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C51H92O21/c1-7-10-12-13-14-17-20-24-32(25-21-18-15-16-19-23-29(4)53)67-50-45(41(60)38(57)33(27-52)68-50)71-51-47(72-49-43(62)40(59)37(56)31(6)66-49)46(70-35(54)22-9-3)44(63-26-11-8-2)34(69-51)28-64-48-42(61)39(58)36(55)30(5)65-48/h30-34,36-52,55-62H,7-28H2,1-6H3
• InChIKey: QNFTZMDCINQYDC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 308.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.28
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate?

The IUPAC name of [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate (CID 75071970) is [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate.

What is the SMILES notation for [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate?

The canonical SMILES for [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate is CCCCCCCCCC(CCCCCCCC(C)=O)OC1OC(CO)C(O)C(O)C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(OCCCC)C(OC(=O)CCC)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate?

The InChIKey is QNFTZMDCINQYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92O21/c1-7-10-12-13-14-17-20-24-32(25-21-18-15-16-19-23-29(4)53)67-50-45(41(60)38(57)33(27-52)68-50)71-51-47(72-49-43(62)40(59)37(56)31(6)66-49)46(70-35(54)22-9-3)44(63-26-11-8-2)34(69-51)28-64-48-42(61)39(58)36(55)30(5)65-48/h30-34,36-52,55-62H,7-28H2,1-6H3.

What are the key properties of [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate?

[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate has a molecular weight of 1041.28 g/mol, XLogP of 2.34, 33 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate is sourced from PubChem (CID 75071970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).