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

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

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide (PubChem CID 165276332) has the molecular formula C42H77NO18 and a molecular weight of 884.07 g/mol. Its IUPAC name is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide.

Molecular Properties

Compound Name	N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide
PubChem CID	165276332
Molecular Formula	C42H77NO18
Molecular Weight	884.07 g/mol
Exact Mass	883.51
IUPAC Name	N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide
SMILES	CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC
InChI	InChI=1S/C42H77NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(47)25(43-30(48)4-2)24-56-40-36(54)33(51)38(28(22-45)58-40)61-42-37(55)34(52)39(29(23-46)59-42)60-41-35(53)32(50)31(49)27(21-44)57-41/h19-20,25-29,31-42,44-47,49-55H,3-18,21-24H2,1-2H3,(H,43,48)/b20-19+
InChIKey	PQOKNRXHGYZBEB-FMQUCBEESA-N
XLogP	-0.87
TPSA	307.01 Å²
H-Bond Donors	12
H-Bond Acceptors	18
Rotatable Bonds	29
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.07
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide (CID 165276332) is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide.

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

The canonical SMILES for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide is CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC.

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

The InChIKey is PQOKNRXHGYZBEB-FMQUCBEESA-N. The full InChI is InChI=1S/C42H77NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(47)25(43-30(48)4-2)24-56-40-36(54)33(51)38(28(22-45)58-40)61-42-37(55)34(52)39(29(23-46)59-42)60-41-35(53)32(50)31(49)27(21-44)57-41/h19-20,25-29,31-42,44-47,49-55H,3-18,21-24H2,1-2H3,(H,43,48)/b20-19+.

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

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide has a molecular weight of 884.07 g/mol, XLogP of -0.87, 29 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]propanamide is sourced from PubChem (CID 165276332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).