Home > Compound List > Compound details
220119-17-5 molecular structure
click picture or here to close

(1'R,2R,4'S,5S,6S,8'R,12'S,13'S,20'R,24'S)-6-cyclohexyl-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-21'-(hydroxyimino)-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one

ChemBase ID: 157679
Molecular Formular: C43H63NO11
Molecular Mass: 769.96042
Monoisotopic Mass: 769.44011184
SMILES and InChIs

SMILES:
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/2\CO[C@H]4[C@@]2([C@@H](C=C(/C/4=N\O)C)C(=O)O3)O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O)OC)\C)O[C@@H]1C1CCCCC1
Canonical SMILES:
CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C(/C/3=N\O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C1CCCCC1)C
InChI:
InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1
InChIKey:
AFJYYKSVHJGXSN-CEMFNAMXSA-N

Cite this record

CBID:157679 http://www.chembase.cn/molecule-157679.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2R,4'S,5S,6S,8'R,12'S,13'S,20'R,24'S)-6-cyclohexyl-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-21'-(hydroxyimino)-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one
IUPAC Traditional name
(1'R,2R,4'S,5S,6S,8'R,12'S,13'S,20'R,24'S)-6-cyclohexyl-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-21'-(hydroxyimino)-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one
Synonyms
(5Z)-25-Cyclohexyl-4′-O-de(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)avermectin A1a
Selamectin
CAS Number
220119-17-5
PubChem SID
162251816
PubChem CID
6445091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32476 external link Add to cart Please log in.
Data Source Data ID
PubChem 6445091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.580613  H Acceptors 11 
H Donor LogD (pH = 5.5) 6.2081275 
LogD (pH = 7.4) 6.2053194  Log P 6.2081633 
Molar Refractivity 206.7474 cm3 Polarizability 81.49435 Å3
Polar Surface Area 154.73 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
53 expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C43H63NO11 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32476 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle