N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide

C30H50N2O8 — CID 6439811

IUPACN-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccnc1
InChIInChI=1S/C30H50N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(34)23(32-29(38)22-16-15-18-31-19-22)21-39-30-28(37)27(36)26(35)25(20-33)40-30/h14-19,23-28,30,33-37H,2-13,20-21H2,1H3,(H,32,38)/b17-14+/t23-,24+,25+,26-,27-,28+,30+/m0/s1
InChIKeyFZKMNTGJBCFURC-LBCQLIQWSA-N
MW566.74 g/mol
LogP2.61
Rot. Bonds20

About N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide (PubChem CID 6439811) has the molecular formula C30H50N2O8 and a molecular weight of 566.74 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide
PubChem CID6439811
Molecular FormulaC30H50N2O8
Molecular Weight566.74 g/mol
Exact Mass566.36
IUPAC NameN-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccnc1
InChIInChI=1S/C30H50N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(34)23(32-29(38)22-16-15-18-31-19-22)21-39-30-28(37)27(36)26(35)25(20-33)40-30/h14-19,23-28,30,33-37H,2-13,20-21H2,1H3,(H,32,38)/b17-14+/t23-,24+,25+,26-,27-,28+,30+/m0/s1
InChIKeyFZKMNTGJBCFURC-LBCQLIQWSA-N
XLogP2.61
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide (CID 6439811) is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccnc1.
What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide?
The InChIKey is FZKMNTGJBCFURC-LBCQLIQWSA-N. The full InChI is InChI=1S/C30H50N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(34)23(32-29(38)22-16-15-18-31-19-22)21-39-30-28(37)27(36)26(35)25(20-33)40-30/h14-19,23-28,30,33-37H,2-13,20-21H2,1H3,(H,32,38)/b17-14+/t23-,24+,25+,26-,27-,28+,30+/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide?
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide has a molecular weight of 566.74 g/mol, XLogP of 2.61, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 6439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).