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Spinosyn D

CAT: 1596-AR-S09573-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S09573-02Size:25 Units
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CAS Number
131929-63-0
Synonyms
(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS) -13- (((2R,5S,6R) -5- (Dimethylamino) -6-methyltetrahydro-2H-pyran-2-yl) oxy) -9-ethyl-4,14-dimethyl-2- (((2R,3R,4R,5S,6S) -3,4,5-trimethoxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1H-as-indaceno[3,2-d][1]oxacyclododecine-7,15-dione
Molecular Formula
C42H67NO10
Molecular Weight
746.00
API Name
Spinosyn

Chemical Information

Spinosyn D

Spinosyn D is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.

CAS Number131929-63-0
PubChem CID183094
IUPAC Name(1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Molecular FormulaC42H67NO10
Molecular Weight746.0
XLogP4.8
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1330
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI
InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChIKey
RDECBWLKMPEKPM-PSCJHHPTSA-N
Chemical Structure
2D Structure
2D structure of Spinosyn D
CAS: 131929-63-0
CID: 183094
Formula: C42H67NO10
MW: 746.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight746.0
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass745.47649733
Monoisotopic Mass745.47649733
Topological Polar Surface Area111 Ų
Heavy Atom Count53
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes