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155569-91-8 molecular structure
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(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid

ChemBase ID: 167976
Molecular Formular: C56H81NO15
Molecular Mass: 1008.24004
Monoisotopic Mass: 1007.5606209
SMILES and InChIs

SMILES:
[C@H]1(/C(=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@@H]([C@H](C=C3)C)[C@@H](C)CC)OC(=O)[C@H]2[C@@]3(/C(=C/C=C/[C@@H]1C)/CO[C@@H]3[C@@H](C(=C2)C)O)O)/C)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@@H](O1)C)NC)OC)OC.c1(ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1.CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@@H](OC)[C@@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C
InChI:
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34?,35-,36-,37+,38+,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+;/m0./s1
InChIKey:
GCKZANITAMOIAR-LEKDCBANSA-N

Cite this record

CBID:167976 http://www.chembase.cn/molecule-167976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid
IUPAC Traditional name
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one; benzoic acid
Synonyms
4''-Deoxy-4''-epi-N-(methylamino)avermectin B1 Benzoate
MK 244
Methylamino abamectin benzoate
Proclaim
Proclaim 5SG
Sch 58854
Shot-Wan
Slice
Emamectin Benzoate, 90%
CAS Number
155569-91-8
PubChem SID
162262108
PubChem CID
71316315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E520500 external link Add to cart
PubChem 71316315 external link
Data Source Data ID Price
TRC
E520500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.553787  H Acceptors 13 
H Donor LogD (pH = 5.5) 3.029613 
LogD (pH = 7.4) 4.249548  Log P 6.1741314 
Molar Refractivity 237.6119 cm3 Polarizability 94.48503 Å3
Polar Surface Area 161.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
146-150°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E520500 external link
A mixture of semi-synthetic Avermectins. Exists as the anhydrous and various hydrated forms having different crystal morphologies. Insecticide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mrozik, H., et al.: Experientia, 45, 315 (1989)
  • • Chukwudebe, A.C., et al.: Environ. Toxicol. Chem., 17, 1118 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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