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Xerophilusin A

CAT: 0804-HY-N11049Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N11049Size:1 Each
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Description
Xerophilusin A, a ent-kaurane diterpenoid, can be isolated from the aerial parts of Isodon enanderianus[1].
CAS Number
272459-37-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/xerophilusin-a.html
Solubility
10 mM in DMSO
Smiles
O[C@@]12[C@]34[C@]5([H])[C@]6([C@](C(C)(CCC6)C)([H])[C@@H]2O)[C@@](O1)([H])O[C@@]3([H])[C@](C[C@H]5OC(C)=O)([H])C(C4=O)=C
Molecular Formula
C22H28O7
Molecular Weight
404.45
References & Citations
[1]Na Z, et al. Diterpenoids from Isodon enanderianus. Phytochemistry, 2002, 60 (1) : 55-60.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Xerophilusin A

xerophilusin A has been reported in Isodon enanderianus and Isodon xerophilus with data available.

CAS Number272459-37-7
PubChem CID44445773
IUPAC Name[(1S,2S,3S,5S,8R,9R,11S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
Molecular FormulaC22H28O7
Molecular Weight404.5
XLogP1.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity865
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C(=O)C2=C
InChI
InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1
InChIKey
AFBNZCDGSSSCST-LKXIHEMSSA-N
Chemical Structure
2D Structure
2D structure of Xerophilusin A
CAS: 272459-37-7
CID: 44445773
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5822417Xerophilusin A
MBS5786736Xerophilusin G
T75569-01Xerophilusin B

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