N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide

C29H53NO13 — CID 165333171

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide (PubChem CID 165333171) has the molecular formula C29H53NO13 and a molecular weight of 623.74 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide
• PubChem CID: 165333171
• Molecular Formula: C29H53NO13
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.35
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide
• SMILES: CCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC
• InChI: InChI=1S/C29H53NO13/c1-3-5-7-9-11-13-21(34)30-17(18(33)12-10-8-6-4-2)16-40-28-26(39)24(37)27(20(15-32)42-28)43-29-25(38)23(36)22(35)19(14-31)41-29/h10,12,17-20,22-29,31-33,35-39H,3-9,11,13-16H2,1-2H3,(H,30,34)/b12-10+
• InChIKey: ZBXARNYQSKVGNK-ZRDIBKRKSA-N
• XLogP: -1.42
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide (CID 165333171) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide.

What is the SMILES notation for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide?

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide is CCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide?

The InChIKey is ZBXARNYQSKVGNK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H53NO13/c1-3-5-7-9-11-13-21(34)30-17(18(33)12-10-8-6-4-2)16-40-28-26(39)24(37)27(20(15-32)42-28)43-29-25(38)23(36)22(35)19(14-31)41-29/h10,12,17-20,22-29,31-33,35-39H,3-9,11,13-16H2,1-2H3,(H,30,34)/b12-10+.

What are the key properties of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide has a molecular weight of 623.74 g/mol, XLogP of -1.42, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynon-4-en-2-yl]octanamide is sourced from PubChem (CID 165333171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).