Home > Compound List > Compound details
70288-86-7 molecular structure
click picture or here to close

(1'R,2R,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,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

ChemBase ID: 72880
Molecular Formular: C48H74O14
Molecular Mass: 875.09276
Monoisotopic Mass: 874.50785705
SMILES and InChIs

SMILES:
[C@]12([C@H]3[C@@H](C(=C[C@H]1C(=O)O[C@@H]1C[C@]4(O[C@@H](C1)C/C=C(/[C@H]([C@H](/C=C/C=C/2\CO3)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)O)OC)OC)\C)O[C@@H]([C@H](CC4)C)[C@@H](C)CC)C)O)O
Canonical SMILES:
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C
InChI:
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey:
AZSNMRSAGSSBNP-HPFVLFBBSA-N

Cite this record

CBID:72880 http://www.chembase.cn/molecule-72880.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2R,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,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
IUPAC Traditional name
(1'R,2R,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,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
Synonyms
Stromectol
Ivermectin
CAS Number
70288-86-7
PubChem SID
162037801
PubChem CID
6321424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1351 external link Add to cart Please log in.
Data Source Data ID
PubChem 6321424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.467905  H Acceptors 13 
H Donor LogD (pH = 5.5) 5.8257456 
LogD (pH = 7.4) 5.825742  Log P 5.8257456 
Molar Refractivity 230.3276 cm3 Polarizability 92.01296 Å3
Polar Surface Area 170.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1351 external link
Research Area: Infection
Biological Activity:
Ivermectin is a broad-spectrum antiparasitic medication. Ivermectin is used in the treatment of certain worm infections. It is used to treat river blindness(onchocerciasis)and a certain type of diarrhea(strongyloidiasis). Ivermectin appears to work by paralyzing and then killing the offspring of adult worms. It may also slow down the rate at which adult worms reproduce. This results in fewer worms in the skin, blood, and eyes. [1]

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://www.rxlist.com/stromectol-drug.htm
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle