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-hydroxytricos-4-en-2-yl]hexadecanamide

C57H107NO18 — CID 165250556

IUPACN-[(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-hydroxytricos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H107NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(62)40(58-45(63)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2)39-71-55-51(69)48(66)53(43(37-60)73-55)76-57-52(70)49(67)54(44(38-61)74-57)75-56-50(68)47(65)46(64)42(36-59)72-56/h32,34,40-44,46-57,59-62,64-70H,3-31,33,35-39H2,1-2H3,(H,58,63)/b34-32+
InChIKeyLRRRCRQTLAYXHJ-NWBJSICCSA-N
MW1094.47 g/mol
LogP4.99
Rot. Bonds44

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-hydroxytricos-4-en-2-yl]hexadecanamide

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-hydroxytricos-4-en-2-yl]hexadecanamide (PubChem CID 165250556) has the molecular formula C57H107NO18 and a molecular weight of 1094.47 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-hydroxytricos-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(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-hydroxytricos-4-en-2-yl]hexadecanamide
PubChem CID165250556
Molecular FormulaC57H107NO18
Molecular Weight1094.47 g/mol
Exact Mass1093.75
IUPAC NameN-[(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-hydroxytricos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H107NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(62)40(58-45(63)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2)39-71-55-51(69)48(66)53(43(37-60)73-55)76-57-52(70)49(67)54(44(38-61)74-57)75-56-50(68)47(65)46(64)42(36-59)72-56/h32,34,40-44,46-57,59-62,64-70H,3-31,33,35-39H2,1-2H3,(H,58,63)/b34-32+
InChIKeyLRRRCRQTLAYXHJ-NWBJSICCSA-N
XLogP4.99
TPSA307.01 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.47
LogP ≤ 54.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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-hydroxytricos-4-en-2-yl]hexadecanamide with MolForge

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Related Compounds

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-hydroxytetradec-4-en-2-yl]nonacosanamide
CID 165181186
N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]heptanamide
CID 165241432
N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]tritriacontanamide
CID 165303755
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-hydroxyhexatriacont-4-en-2-yl]tritetracontanamide
CID 165191986
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-hydroxytetratriacont-4-en-2-yl]icosanamide
CID 165241600
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
CID 71728418
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-hydroxyoctacos-4-en-2-yl]nonanamide
CID 165254970
N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriacont-4-en-2-yl]henicosanamide
CID 165308336
N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide
CID 165324990
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-hydroxyundec-4-en-2-yl]pentadecanamide
CID 165297560
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-hydroxypentatriacont-4-en-2-yl]tetratriacontanamide
CID 165329036
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-hydroxytridec-4-en-2-yl]triacontanamide
CID 165299280

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-hydroxytricos-4-en-2-yl]hexadecanamide?
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-hydroxytricos-4-en-2-yl]hexadecanamide (CID 165250556) 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-hydroxytricos-4-en-2-yl]hexadecanamide.
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-hydroxytricos-4-en-2-yl]hexadecanamide?
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-hydroxytricos-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCC.
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-hydroxytricos-4-en-2-yl]hexadecanamide?
The InChIKey is LRRRCRQTLAYXHJ-NWBJSICCSA-N. The full InChI is InChI=1S/C57H107NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(62)40(58-45(63)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2)39-71-55-51(69)48(66)53(43(37-60)73-55)76-57-52(70)49(67)54(44(38-61)74-57)75-56-50(68)47(65)46(64)42(36-59)72-56/h32,34,40-44,46-57,59-62,64-70H,3-31,33,35-39H2,1-2H3,(H,58,63)/b34-32+.
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-hydroxytricos-4-en-2-yl]hexadecanamide?
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-hydroxytricos-4-en-2-yl]hexadecanamide has a molecular weight of 1094.47 g/mol, XLogP of 4.99, 44 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-hydroxytricos-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 165250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).