N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide

C54H105NO8 — CID 134755488

IUPACN-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](COC1OC(COC)C(OC)C(OC)C1OC)N(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(56)55(3)47(45-62-54-53(61-8)52(60-7)51(59-6)49(63-54)46-57-4)48(58-5)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2/h41,43,47-49,51-54H,9-40,42,44-46H2,1-8H3/b43-41+/t47-,48-,49?,51?,52?,53?,54?/m0/s1
InChIKeyOKQZRCRESBPWKR-MFHORLMWSA-N
MW896.43 g/mol
LogP14.12
Rot. Bonds46

About N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide

N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide (PubChem CID 134755488) has the molecular formula C54H105NO8 and a molecular weight of 896.43 g/mol. Its IUPAC name is N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide
PubChem CID134755488
Molecular FormulaC54H105NO8
Molecular Weight896.43 g/mol
Exact Mass895.78
IUPAC NameN-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](COC1OC(COC)C(OC)C(OC)C1OC)N(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(56)55(3)47(45-62-54-53(61-8)52(60-7)51(59-6)49(63-54)46-57-4)48(58-5)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2/h41,43,47-49,51-54H,9-40,42,44-46H2,1-8H3/b43-41+/t47-,48-,49?,51?,52?,53?,54?/m0/s1
InChIKeyOKQZRCRESBPWKR-MFHORLMWSA-N
XLogP14.12
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.43
LogP ≤ 514.12
H-Bond Donors ≤ 50
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 N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide?
The IUPAC name of N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide (CID 134755488) is N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide.
What is the SMILES notation for N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide?
The canonical SMILES for N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide is CCCCCCCCCCCCC/C=C/[C@H](OC)[C@H](COC1OC(COC)C(OC)C(OC)C1OC)N(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide?
The InChIKey is OKQZRCRESBPWKR-MFHORLMWSA-N. The full InChI is InChI=1S/C54H105NO8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(56)55(3)47(45-62-54-53(61-8)52(60-7)51(59-6)49(63-54)46-57-4)48(58-5)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2/h41,43,47-49,51-54H,9-40,42,44-46H2,1-8H3/b43-41+/t47-,48-,49?,51?,52?,53?,54?/m0/s1.
What are the key properties of N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide?
N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide has a molecular weight of 896.43 g/mol, XLogP of 14.12, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide is sourced from PubChem (CID 134755488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).