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N-Demethylspinosyn D

CAT: 1596-AR-S09519-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S09519-01Size:10 Units
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CAS Number
149439-70-3
Synonyms
Spinosyn A-iso
Molecular Formula
C41H65NO10
Molecular Weight
732
API Name
Spinosad

Chemical Information

Spinosad Impurity B
CAS Number149439-70-3
PubChem CID139597949
IUPAC Name19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(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 FormulaC41H65NO10
Molecular Weight732.0
XLogP4.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count52
Formal Charge0
Complexity1300
SMILES
CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)NC
InChI
InChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42-6)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)39(46-8)38(45-7)24(5)49-41/h16,19,22-31,33-34,36,38-42H,10-15,17-18,20H2,1-9H3
InChIKey
XZDDTAKXLUVBPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spinosad Impurity B
CAS: 149439-70-3
CID: 139597949
Formula: C41H65NO10
MW: 732.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight732.0
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass731.46084727
Monoisotopic Mass731.46084727
Topological Polar Surface Area120 Ų
Heavy Atom Count52
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count17
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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