[(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

C78H122N2O17S — CID 159478776

IUPAC[(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
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](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.C28H51NO8/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;1-11-23(36-26(31)12-2)17-25(34-9)19(3)13-14-24(37-28(32)22(6)33-8)21(5)27(35-10)20(4)15-16-29(7)18-30/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3;15-16,18-25,27H,11-14,17H2,1-10H3/b29-28+;16-15+/t38-,39+,40-,44+,45+,46-,48+;19-,20+,21-,22+,23+,24+,25-,27+/m00/s1
InChIKeyLWSPWIYODLCKHV-UOORPVTLSA-N
MW1391.90 g/mol
LogP13.72
Rot. Bonds50

About [(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

[(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 (PubChem CID 159478776) has the molecular formula C78H122N2O17S and a molecular weight of 1391.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159478776
Molecular FormulaC78H122N2O17S
Molecular Weight1391.90 g/mol
Exact Mass1390.85
IUPAC Name[(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
SMILESCCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](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.C28H51NO8/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;1-11-23(36-26(31)12-2)17-25(34-9)19(3)13-14-24(37-28(32)22(6)33-8)21(5)27(35-10)20(4)15-16-29(7)18-30/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3;15-16,18-25,27H,11-14,17H2,1-10H3/b29-28+;16-15+/t38-,39+,40-,44+,45+,46-,48+;19-,20+,21-,22+,23+,24+,25-,27+/m00/s1
InChIKeyLWSPWIYODLCKHV-UOORPVTLSA-N
XLogP13.72
TPSA210.43 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.90
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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,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 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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O.CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](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,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?
The InChIKey is LWSPWIYODLCKHV-UOORPVTLSA-N. The full InChI is InChI=1S/C50H71NO9S.C28H51NO8/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;1-11-23(36-26(31)12-2)17-25(34-9)19(3)13-14-24(37-28(32)22(6)33-8)21(5)27(35-10)20(4)15-16-29(7)18-30/h11-25,28-29,36-40,44-46,48H,10,26-27,30-35H2,1-9H3;15-16,18-25,27H,11-14,17H2,1-10H3/b29-28+;16-15+/t38-,39+,40-,44+,45+,46-,48+;19-,20+,21-,22+,23+,24+,25-,27+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1391.90 g/mol, XLogP of 13.72, 50 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159478776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).