[(E,3R,4R,5S,9S,10S,12R)-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 155619163

IUPAC[(E,3R,4R,5S,9S,10S,12R)-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
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CCC(OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](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+/t38-,39+,40-,44+,45?,46-,48+/m0/s1
InChIKeyWNPXYGRJMLQGAB-VAYCEQIRSA-N
MW862.18 g/mol
LogP9.35
Rot. Bonds30

About [(E,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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 155619163) has the molecular formula C50H71NO9S and a molecular weight of 862.18 g/mol. Its IUPAC name is [(E,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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 CID155619163
Molecular FormulaC50H71NO9S
Molecular Weight862.18 g/mol
Exact Mass861.48
IUPAC Name[(E,3R,4R,5S,9S,10S,12R)-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
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CCC(OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](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+/t38-,39+,40-,44+,45?,46-,48+/m0/s1
InChIKeyWNPXYGRJMLQGAB-VAYCEQIRSA-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'}

Analyze [(E,3R,4R,5S,9S,10S,12R)-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 with MolForge

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Related Compounds

[(E,3R,4R,5S,6R,9S,10S,12R)-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 155142839
[(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
[(E,3R,4R,5S,9S,10S,12R)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-[2-(2-propoxyethoxy)acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate;[(E,3R,4R,5S,9S,10S,12R)-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate;methane;2-[2-(2-tritylsulfanylethoxy)ethoxy]acetic acid
CID 159153795
[(E,3R,4R,5S,6R,9S,10S,12R)-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate;[(E,3R,4R,5S,6R,9S,10S,12R)-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 159478776

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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 155619163) is [(E,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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 CC[C@H](C[C@H](OC)[C@@H](C)CCC(OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O)OC(=O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,3R,4R,5S,9S,10S,12R)-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-VAYCEQIRSA-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+/t38-,39+,40-,44+,45?,46-,48+/m0/s1.
What are the key properties of [(E,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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,3R,4R,5S,9S,10S,12R)-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 155619163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).