(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide

C51H97NO8 — CID 138138791

IUPAC(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide
SMILESCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,38,40,44-46,48-51,53-54,56-58H,3-21,24-37,39,41-43H2,1-2H3,(H,52,55)/b23-22-,40-38+
InChIKeyCTLSKPCTFMHYSD-AMDQDZSZSA-N
MW852.34 g/mol
LogP11.45
Rot. Bonds43

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide (PubChem CID 138138791) has the molecular formula C51H97NO8 and a molecular weight of 852.34 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide
PubChem CID138138791
Molecular FormulaC51H97NO8
Molecular Weight852.34 g/mol
Exact Mass851.72
IUPAC Name(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide
SMILESCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,38,40,44-46,48-51,53-54,56-58H,3-21,24-37,39,41-43H2,1-2H3,(H,52,55)/b23-22-,40-38+
InChIKeyCTLSKPCTFMHYSD-AMDQDZSZSA-N
XLogP11.45
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.34
LogP ≤ 511.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide with MolForge

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Related Compounds

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide
CID 138306823
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide
CID 138283442
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]triacont-15-enamide
CID 138201453
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138271854
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide
CID 163112315
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracont-21-enamide
CID 138130014
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide
CID 138186961
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetratriacont-19-enamide
CID 138144487
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide
CID 138276531
(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 134775193
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide
CID 138129359
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide
CID 138295705

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide?
The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide (CID 138138791) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide.
What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide?
The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide is CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide?
The InChIKey is CTLSKPCTFMHYSD-AMDQDZSZSA-N. The full InChI is InChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,38,40,44-46,48-51,53-54,56-58H,3-21,24-37,39,41-43H2,1-2H3,(H,52,55)/b23-22-,40-38+.
What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide?
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide has a molecular weight of 852.34 g/mol, XLogP of 11.45, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]triacont-15-enamide is sourced from PubChem (CID 138138791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).