N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide

C24H44N2O12 — CID 70451102

About N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide

N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide (PubChem CID 70451102) has the molecular formula C24H44N2O12 and a molecular weight of 552.62 g/mol. Its IUPAC name is N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide
• PubChem CID: 70451102
• Molecular Formula: C24H44N2O12
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide
• SMILES: CCC(=O)NCCOCC1OC(OC2C(COCCNC(=O)CC)OC(OC)C(O)C2O)C(O)C(O)C1C
• InChI: InChI=1S/C24H44N2O12/c1-5-16(27)25-7-9-34-11-14-13(3)18(29)20(31)24(36-14)38-22-15(12-35-10-8-26-17(28)6-2)37-23(33-4)21(32)19(22)30/h13-15,18-24,29-32H,5-12H2,1-4H3,(H,25,27)(H,26,28)
• InChIKey: SNSGPAXFGDDBIV-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 194.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide?

The IUPAC name of N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide (CID 70451102) is N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide is CCC(=O)NCCOCC1OC(OC2C(COCCNC(=O)CC)OC(OC)C(O)C2O)C(O)C(O)C1C.

What is the InChIKey of N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide?

The InChIKey is SNSGPAXFGDDBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O12/c1-5-16(27)25-7-9-34-11-14-13(3)18(29)20(31)24(36-14)38-22-15(12-35-10-8-26-17(28)6-2)37-23(33-4)21(32)19(22)30/h13-15,18-24,29-32H,5-12H2,1-4H3,(H,25,27)(H,26,28).

What are the key properties of N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide?

N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide has a molecular weight of 552.62 g/mol, XLogP of -2.37, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide is sourced from PubChem (CID 70451102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).