[(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

C84H140N2O19S — CID 159153795

IUPAC[(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
SMILESC.C.CCCOCCOCC(=O)O[C@H](CC)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.CC[C@@H](O)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.O=C(O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H59NO9.C25H47NO6.C25H26O4S.2CH4/c1-11-17-39-18-19-40-21-30(35)41-27(12-2)20-29(37-9)24(5)13-14-28(42-32(36)23(3)4)26(7)31(38-10)25(6)15-16-33(8)22-34;1-10-21(28)15-23(30-8)18(4)11-12-22(32-25(29)17(2)3)20(6)24(31-9)19(5)13-14-26(7)16-27;26-24(27)20-29-17-16-28-18-19-30-25(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;;/h15-16,22-29,31H,11-14,17-21H2,1-10H3;13-14,16-24,28H,10-12,15H2,1-9H3;1-15H,16-20H2,(H,26,27);2*1H4/b16-15+;14-13+;;;/t24-,25+,26-,27+,28?,29-,31+;18-,19+,20-,21+,22?,23-,24+;;;/m00.../s1
InChIKeyKJQCXUAMCJDZNQ-HYNGKOJMSA-N
MW1514.11 g/mol
LogP15.17
Rot. Bonds54

About [(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

[(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 (PubChem CID 159153795) has the molecular formula C84H140N2O19S and a molecular weight of 1514.11 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-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.

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-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
PubChem CID159153795
Molecular FormulaC84H140N2O19S
Molecular Weight1514.11 g/mol
Exact Mass1512.98
IUPAC Name[(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
SMILESC.C.CCCOCCOCC(=O)O[C@H](CC)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.CC[C@@H](O)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.O=C(O)COCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H59NO9.C25H47NO6.C25H26O4S.2CH4/c1-11-17-39-18-19-40-21-30(35)41-27(12-2)20-29(37-9)24(5)13-14-28(42-32(36)23(3)4)26(7)31(38-10)25(6)15-16-33(8)22-34;1-10-21(28)15-23(30-8)18(4)11-12-22(32-25(29)17(2)3)20(6)24(31-9)19(5)13-14-26(7)16-27;26-24(27)20-29-17-16-28-18-19-30-25(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;;/h15-16,22-29,31H,11-14,17-21H2,1-10H3;13-14,16-24,28H,10-12,15H2,1-9H3;1-15H,16-20H2,(H,26,27);2*1H4/b16-15+;14-13+;;;/t24-,25+,26-,27+,28?,29-,31+;18-,19+,20-,21+,22?,23-,24+;;;/m00.../s1
InChIKeyKJQCXUAMCJDZNQ-HYNGKOJMSA-N
XLogP15.17
TPSA250.89 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds54
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.11
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-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 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-(2-tritylsulfanylethoxy)ethoxy]acetyl]oxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155619163
[(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-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?
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-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) is [(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.
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-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?
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-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 is C.C.CCCOCCOCC(=O)O[C@H](CC)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.CC[C@@H](O)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.O=C(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-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?
The InChIKey is KJQCXUAMCJDZNQ-HYNGKOJMSA-N. The full InChI is InChI=1S/C32H59NO9.C25H47NO6.C25H26O4S.2CH4/c1-11-17-39-18-19-40-21-30(35)41-27(12-2)20-29(37-9)24(5)13-14-28(42-32(36)23(3)4)26(7)31(38-10)25(6)15-16-33(8)22-34;1-10-21(28)15-23(30-8)18(4)11-12-22(32-25(29)17(2)3)20(6)24(31-9)19(5)13-14-26(7)16-27;26-24(27)20-29-17-16-28-18-19-30-25(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;;/h15-16,22-29,31H,11-14,17-21H2,1-10H3;13-14,16-24,28H,10-12,15H2,1-9H3;1-15H,16-20H2,(H,26,27);2*1H4/b16-15+;14-13+;;;/t24-,25+,26-,27+,28?,29-,31+;18-,19+,20-,21+,22?,23-,24+;;;/m00.../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-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?
[(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 has a molecular weight of 1514.11 g/mol, XLogP of 15.17, 54 rotatable bonds, 2 hydrogen bond donors, and 19 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-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 is sourced from PubChem (CID 159153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).