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Eprinomectin

CAT: 1596-AR-E01613-02Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-E01613-02Size:150
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CAS Number
123997-26-2
Synonyms
(4''R) -4''- (Acetylamino) -4''-deoxyavermectin B1; Eprinex; MK 397; Eprinomectin
Molecular Formula
914.15; 900.13
Molecular Weight
C50H75NO14; C49H73NO14
API Name
Eprinomectin

Chemical Information

Eprinomectin

structure in first source; eprinomectin is the (4''R)-isomer

CAS Number123997-26-2
PubChem CID6450531
IUPAC NameN-[(2S,3R,4R,6S)-6-[(2S,3R,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
Molecular FormulaC49H73NO14
Molecular Weight900.1
XLogP3.5
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count64
Formal Charge0
Complexity1830
SMILES
C[C@H]1/C=C\C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(\[C@H]1O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@@H](O6)C)NC(=O)C)OC)OC)/C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O
InChI
InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12-,27-15-,33-14-/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1
InChIKey
WPNHOHPRXXCPRA-TVXIRPTOSA-N
Chemical Structure
2D Structure
2D structure of Eprinomectin
CAS: 123997-26-2
CID: 6450531
Formula: C49H73NO14
MW: 900.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight900.1
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass899.50310600
Monoisotopic Mass899.50310600
Topological Polar Surface Area179 Ų
Heavy Atom Count64
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-CM-00082Eprinomectin B1a

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