(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide

C74H141NO13 — CID 165307049

IUPAC(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C74H141NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-66(79)75-62(63(78)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2)61-85-73-71(84)69(82)72(65(60-77)87-73)88-74-70(83)68(81)67(80)64(59-76)86-74/h20-21,55,57,62-65,67-74,76-78,80-84H,3-19,22-54,56,58-61H2,1-2H3,(H,75,79)/b21-20-,57-55+
InChIKeyVBGRINIUDZUUQE-DFBOYAHDSA-N
MW1252.94 g/mol
LogP15.91
Rot. Bonds63

About (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide (PubChem CID 165307049) has the molecular formula C74H141NO13 and a molecular weight of 1252.94 g/mol. Its IUPAC name is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide
PubChem CID165307049
Molecular FormulaC74H141NO13
Molecular Weight1252.94 g/mol
Exact Mass1252.04
IUPAC Name(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C74H141NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-66(79)75-62(63(78)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2)61-85-73-71(84)69(82)72(65(60-77)87-73)88-74-70(83)68(81)67(80)64(59-76)86-74/h20-21,55,57,62-65,67-74,76-78,80-84H,3-19,22-54,56,58-61H2,1-2H3,(H,75,79)/b21-20-,57-55+
InChIKeyVBGRINIUDZUUQE-DFBOYAHDSA-N
XLogP15.91
TPSA227.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds63
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.94
LogP ≤ 515.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide with MolForge

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Related Compounds

(Z)-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-hydroxytetracos-4-en-2-yl]dotetracont-31-enamide
CID 165321633
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]tetratetracont-33-enamide
CID 165297208
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide
CID 165214657
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide
CID 165299982
(Z)-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]octacos-17-enamide
CID 165300163
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide
CID 165257128
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide
CID 165185957
(Z)-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide
CID 165260252
(Z)-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]docos-13-enamide
CID 165326797
(Z)-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-hydroxypentadec-4-en-2-yl]hexatriacont-25-enamide
CID 165331979
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide
CID 165228032
(Z)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide
CID 165197915

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide?
The IUPAC name of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide (CID 165307049) is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide.
What is the SMILES notation for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide?
The canonical SMILES for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide?
The InChIKey is VBGRINIUDZUUQE-DFBOYAHDSA-N. The full InChI is InChI=1S/C74H141NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-66(79)75-62(63(78)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2)61-85-73-71(84)69(82)72(65(60-77)87-73)88-74-70(83)68(81)67(80)64(59-76)86-74/h20-21,55,57,62-65,67-74,76-78,80-84H,3-19,22-54,56,58-61H2,1-2H3,(H,75,79)/b21-20-,57-55+.
What are the key properties of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide?
(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide has a molecular weight of 1252.94 g/mol, XLogP of 15.91, 63 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]dotetracont-31-enamide is sourced from PubChem (CID 165307049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).