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Somnifericin

CAT: 0804-HY-N13479Size: 1 EachDry Ice: NoHazardous: No
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Description
Somnifericin is a natural product[1].
CAS Number
173693-57-7
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/somnifericin.html
Smiles
C[C@@]12[C@]3([H])[C@](C[C@@H]([C@@]1([C@H](CCC2=O)O)O)O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@@H]([C@@]5([H])CC(C)=C(C(O5)=O)CO)C)C
Molecular Formula
C28H42O7
Molecular Weight
490.63
References & Citations
[1]Harvey A L. Natural products in drug discovery[J]. Drug discovery today, 2008, 13 (19-20) : 894-901.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Somnifericin

Somnifericin has been reported in Withania somnifera with data available.

CAS Number173693-57-7
PubChem CID101687980
IUPAC Name(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Molecular FormulaC28H42O7
Molecular Weight490.6
XLogP2.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity944
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)CC[C@@H]5O)C)O)O)C)CO
InChI
InChI=1S/C28H42O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31-32,34H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1
InChIKey
RYHUVBZFHPPSHQ-DAKZBPTQSA-N
Chemical Structure
2D Structure
2D structure of Somnifericin
CAS: 173693-57-7
CID: 101687980
Formula: C28H42O7
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass490.29305367
Monoisotopic Mass490.29305367
Topological Polar Surface Area124 Ų
Heavy Atom Count35
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5788608Somnifericin

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