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Nemoralisin

CAT: 0804-HY-N3208Size: 1 EachDry Ice: NoHazardous: No
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Description
Nemoralisin is a natural acyclic diterpenoid[1].
CAS Number
942480-13-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/nemoralisin.html
Solubility
10 mM in DMSO
Smiles
CC(C[C@H](O1)/C=C(C)/CCCC(C2=CC(C(C)(C)O2)=O)C)=CC1=O
Molecular Formula
C20H28O4
Molecular Weight
332.43
References & Citations
[1]Rong Zhang, et al. Chemical constituents from Aphanamixis grandifolia. Fitoterapia. 2014 Jan:92:100-4.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Nemoralisin

Nemoralisin has been reported in Aphanamixis grandifolia and Aphanamixis polystachya with data available.

CAS Number942480-13-9
PubChem CID73354988
IUPAC Name2-[(E)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP3.9
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity607
SMILES
CC1=CC(=O)OC(C1)/C=C(\C)/CCCC(C)C2=CC(=O)C(O2)(C)C
InChI
InChI=1S/C20H28O4/c1-13(9-16-10-14(2)11-19(22)23-16)7-6-8-15(3)17-12-18(21)20(4,5)24-17/h9,11-12,15-16H,6-8,10H2,1-5H3/b13-9+
InChIKey
AVYLUTSPDMUJIF-UKTHLTGXSA-N
Chemical Structure
2D Structure
2D structure of Nemoralisin
CAS: 942480-13-9
CID: 73354988
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area52.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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