Home Other Building Blocks 25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a

25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a

CAS No.:
117704-25-3
Catalog Number:
AG0038B9
Molecular Formula:
C50H74O14
Molecular Weight:
899.1142
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
In Stock USA
United States
$47
- +
25g
In Stock USA
United States
$113
- +
Product Description
Catalog Number:
AG0038B9
Chemical Name:
25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a
CAS Number:
117704-25-3
Molecular Formula:
C50H74O14
Molecular Weight:
899.1142
MDL Number:
MFCD00894747
IUPAC Name:
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-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-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
InChI:
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
InChI Key:
QLFZZSKTJWDQOS-YDBLARSUSA-N
SMILES:
CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)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@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C1CCCCC1)C
EC Number:
601-490-4
UNII:
KGD7A54H5P
Properties
Complexity:
1790  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
19  
Defined Bond Stereocenter Count:
3  
Exact Mass:
898.508g/mol
Formal Charge:
0
Heavy Atom Count:
64  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
899.128g/mol
Monoisotopic Mass:
898.508g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  
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