(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide

C48H93NO8 — CID 6321367

IUPAC(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKeySNVYJLGKALMFOP-MOLROICHSA-N
MW812.27 g/mol
LogP10.51
Rot. Bonds41

About (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide

(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide (PubChem CID 6321367) has the molecular formula C48H93NO8 and a molecular weight of 812.27 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide
PubChem CID6321367
Molecular FormulaC48H93NO8
Molecular Weight812.27 g/mol
Exact Mass811.69
IUPAC Name(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKeySNVYJLGKALMFOP-MOLROICHSA-N
XLogP10.51
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.27
LogP ≤ 510.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide (CID 6321367) is (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide?
The InChIKey is SNVYJLGKALMFOP-MOLROICHSA-N. The full InChI is InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45+,46?,47?,48+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide?
(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide has a molecular weight of 812.27 g/mol, XLogP of 10.51, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide is sourced from PubChem (CID 6321367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).