[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate

C28H51NO8 — CID 155142861

IUPAC[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
SMILESCCC(=O)OC(CC)CC(OC)C(C)CCC(OC(=O)C(C)OC)C(C)C(OC)C(C)C=CN(C)C=O
InChIInChI=1S/C28H51NO8/c1-11-23(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/h15-16,18-25,27H,11-14,17H2,1-10H3
InChIKeyWXDVKLXVJYPFBY-UHFFFAOYSA-N
MW529.72 g/mol
LogP4.38
Rot. Bonds20

About [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate

[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate (PubChem CID 155142861) has the molecular formula C28H51NO8 and a molecular weight of 529.72 g/mol. Its IUPAC name is [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
PubChem CID155142861
Molecular FormulaC28H51NO8
Molecular Weight529.72 g/mol
Exact Mass529.36
IUPAC Name[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
SMILESCCC(=O)OC(CC)CC(OC)C(C)CCC(OC(=O)C(C)OC)C(C)C(OC)C(C)C=CN(C)C=O
InChIInChI=1S/C28H51NO8/c1-11-23(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/h15-16,18-25,27H,11-14,17H2,1-10H3
InChIKeyWXDVKLXVJYPFBY-UHFFFAOYSA-N
XLogP4.38
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 164972773
[(E,3R,4R,5R,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-4-hydroxy-10-methoxy-3,5-dimethyl-12-propanoyloxytetradec-1-en-6-yl] (2R)-2-methoxypropanoate
CID 155162115
[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142723
[(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
[(Z,3R,4R,5S,6R,9S,10S,12S,13S)-4-acetyloxy-1-[formyl(methyl)amino]-14-hydroxy-10-methoxy-3,5,9,12,13-pentamethyltetradec-1-en-6-yl] 2-methylbutanoate
CID 102464376
[(E,3R,4R,5S,6R,9S,10S,12R)-9-amino-1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5-dimethyltetradec-1-en-6-yl] phosphanylformate
CID 155162110
[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142844
1-acetamidobutan-2-yl propanoate
CID 143006840
[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
CID 100981352
[(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate
CID 10328516
[(2S)-1-oxopropan-2-yl] (2S)-2-methoxypropanoate
CID 146437962

Frequently Asked Questions

What is the IUPAC name of [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate?
The IUPAC name of [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate (CID 155142861) is [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate?
The canonical SMILES for [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate is CCC(=O)OC(CC)CC(OC)C(C)CCC(OC(=O)C(C)OC)C(C)C(OC)C(C)C=CN(C)C=O.
What is the InChIKey of [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate?
The InChIKey is WXDVKLXVJYPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO8/c1-11-23(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/h15-16,18-25,27H,11-14,17H2,1-10H3.
What are the key properties of [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate?
[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate has a molecular weight of 529.72 g/mol, XLogP of 4.38, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate is sourced from PubChem (CID 155142861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).