[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate

C50H71NO9S — CID 155142840

IUPAC[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCC(CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/N(C)C=O)OC(=O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H71NO9S/c1-10-44(34-46(55-8)38(4)26-27-45(60-49(54)37(2)3)40(6)48(56-9)39(5)28-29-51(7)36-52)59-47(53)35-58-31-30-57-32-33-61-50(41-20-14-11-15-21-41,42-22-16-12-17-23-42)43-24-18-13-19-25-43/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3/b29-28+
InChIKeyWNPXYGRJMLQGAB-ZQHSETAFSA-N
MW862.18 g/mol
LogP9.35
Rot. Bonds30

About [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate

[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142840) has the molecular formula C50H71NO9S and a molecular weight of 862.18 g/mol. Its IUPAC name is [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142840
Molecular FormulaC50H71NO9S
Molecular Weight862.18 g/mol
Exact Mass861.48
IUPAC Name[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCC(CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/N(C)C=O)OC(=O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H71NO9S/c1-10-44(34-46(55-8)38(4)26-27-45(60-49(54)37(2)3)40(6)48(56-9)39(5)28-29-51(7)36-52)59-47(53)35-58-31-30-57-32-33-61-50(41-20-14-11-15-21-41,42-22-16-12-17-23-42)43-24-18-13-19-25-43/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3/b29-28+
InChIKeyWNPXYGRJMLQGAB-ZQHSETAFSA-N
XLogP9.35
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.18
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate (CID 155142840) is [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate is CCC(CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/N(C)C=O)OC(=O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is WNPXYGRJMLQGAB-ZQHSETAFSA-N. The full InChI is InChI=1S/C50H71NO9S/c1-10-44(34-46(55-8)38(4)26-27-45(60-49(54)37(2)3)40(6)48(56-9)39(5)28-29-51(7)36-52)59-47(53)35-58-31-30-57-32-33-61-50(41-20-14-11-15-21-41,42-22-16-12-17-23-42)43-24-18-13-19-25-43/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3/b29-28+.
What are the key properties of [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate?
[(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 862.18 g/mol, XLogP of 9.35, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-[2-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).