N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide

C37H49NO3 — CID 10721521

IUPACN-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
SMILESCCCCCCC/C=C/[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCC
InChIInChI=1S/C37H49NO3/c1-3-5-7-8-9-10-21-28-35(39)34(38-36(40)29-14-6-4-2)30-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-28,34-35,39H,3-10,14,29-30H2,1-2H3,(H,38,40)/b28-21+/t34-,35+/m0/s1
InChIKeyFCMFHQKQLXUAAC-UWALDQPUSA-N
MW555.80 g/mol
LogP8.34
Rot. Bonds19

About N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide

N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide (PubChem CID 10721521) has the molecular formula C37H49NO3 and a molecular weight of 555.80 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
PubChem CID10721521
Molecular FormulaC37H49NO3
Molecular Weight555.80 g/mol
Exact Mass555.37
IUPAC NameN-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
SMILESCCCCCCC/C=C/[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCC
InChIInChI=1S/C37H49NO3/c1-3-5-7-8-9-10-21-28-35(39)34(38-36(40)29-14-6-4-2)30-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-28,34-35,39H,3-10,14,29-30H2,1-2H3,(H,38,40)/b28-21+/t34-,35+/m0/s1
InChIKeyFCMFHQKQLXUAAC-UWALDQPUSA-N
XLogP8.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
CID 142003269
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide
CID 164502281
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide
CID 138300954
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
CID 10627700

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide?
The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide (CID 10721521) is N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide.
What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide?
The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide is CCCCCCC/C=C/[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCC.
What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide?
The InChIKey is FCMFHQKQLXUAAC-UWALDQPUSA-N. The full InChI is InChI=1S/C37H49NO3/c1-3-5-7-8-9-10-21-28-35(39)34(38-36(40)29-14-6-4-2)30-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-28,34-35,39H,3-10,14,29-30H2,1-2H3,(H,38,40)/b28-21+/t34-,35+/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide?
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide has a molecular weight of 555.80 g/mol, XLogP of 8.34, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide is sourced from PubChem (CID 10721521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).