[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

C26H49NO6 — CID 155142723

IUPAC[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCOC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)C=CN(C)C=O
InChIInChI=1S/C26H49NO6/c1-17(2)22(29)15-24(31-9)19(5)11-12-23(33-26(30)18(3)4)21(7)25(32-10)20(6)13-14-27(8)16-28/h13-14,16-25,29H,11-12,15H2,1-10H3
InChIKeyUPNXCQHEVIFVRH-UHFFFAOYSA-N
MW471.68 g/mol
LogP4.28
Rot. Bonds17

About [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142723) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142723
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCOC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)C=CN(C)C=O
InChIInChI=1S/C26H49NO6/c1-17(2)22(29)15-24(31-9)19(5)11-12-23(33-26(30)18(3)4)21(7)25(32-10)20(6)13-14-27(8)16-28/h13-14,16-25,29H,11-12,15H2,1-10H3
InChIKeyUPNXCQHEVIFVRH-UHFFFAOYSA-N
XLogP4.28
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
CID 155142861
[(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,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,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
[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
CID 155162305
[(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
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
CID 16751426
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (CID 155142723) is [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is COC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)C=CN(C)C=O.
What is the InChIKey of [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is UPNXCQHEVIFVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-17(2)22(29)15-24(31-9)19(5)11-12-23(33-26(30)18(3)4)21(7)25(32-10)20(6)13-14-27(8)16-28/h13-14,16-25,29H,11-12,15H2,1-10H3.
What are the key properties of [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 471.68 g/mol, XLogP of 4.28, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).