[(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

C29H53NO7 — CID 102464376

IUPAC[(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
SMILESCCC(C)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@H](C)[C@H](C)CO)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C\N(C)C=O
InChIInChI=1S/C29H53NO7/c1-11-19(2)29(34)37-26(13-12-20(3)27(35-10)16-22(5)23(6)17-31)24(7)28(36-25(8)33)21(4)14-15-30(9)18-32/h14-15,18-24,26-28,31H,11-13,16-17H2,1-10H3/b15-14-/t19?,20-,21+,22-,23+,24-,26+,27-,28+/m0/s1
InChIKeyOXAQVBUMOCAKCA-BKDKKDJUSA-N
MW527.74 g/mol
LogP4.84
Rot. Bonds19

About [(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

[(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 (PubChem CID 102464376) has the molecular formula C29H53NO7 and a molecular weight of 527.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102464376
Molecular FormulaC29H53NO7
Molecular Weight527.74 g/mol
Exact Mass527.38
IUPAC Name[(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
SMILESCCC(C)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@H](C)[C@H](C)CO)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C\N(C)C=O
InChIInChI=1S/C29H53NO7/c1-11-19(2)29(34)37-26(13-12-20(3)27(35-10)16-22(5)23(6)17-31)24(7)28(36-25(8)33)21(4)14-15-30(9)18-32/h14-15,18-24,26-28,31H,11-13,16-17H2,1-10H3/b15-14-/t19?,20-,21+,22-,23+,24-,26+,27-,28+/m0/s1
InChIKeyOXAQVBUMOCAKCA-BKDKKDJUSA-N
XLogP4.84
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142723
[1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-12-propanoyloxytetradec-1-en-6-yl] 2-methoxypropanoate
CID 155142861
[(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,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
[(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,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)-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
[(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
[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[2-(dimethylamino)propanoyloxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-8-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-10-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 165412446
[(3E,5E,8R,9S,10R,11R,14R,15E,18S,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-(dimethylamino)propanoyl]oxy-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-(dimethylamino)-3-methoxypropanoate
CID 162990072

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@H](C)[C@H](C)CO)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C\N(C)C=O.
What is the InChIKey of [(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?
The InChIKey is OXAQVBUMOCAKCA-BKDKKDJUSA-N. The full InChI is InChI=1S/C29H53NO7/c1-11-19(2)29(34)37-26(13-12-20(3)27(35-10)16-22(5)23(6)17-31)24(7)28(36-25(8)33)21(4)14-15-30(9)18-32/h14-15,18-24,26-28,31H,11-13,16-17H2,1-10H3/b15-14-/t19?,20-,21+,22-,23+,24-,26+,27-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 527.74 g/mol, XLogP of 4.84, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102464376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).