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Xerophilusin G

CAT: 0931-TMA1742-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TMA1742-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
304642-94-2
Target
Others
Related Pathways
Others
Bioactivity
Xerophilusin G is a natural product of Isodon, Lamiaceae. The catalog number is TMA1742 and the CAS number is 304642-94-2. Xerophilusin G can be used as a reference standard.
Smiles
CC(=O)OC[C@]1(C)CC[C@@H](O)[C@]23CO[C@@](O)([C@@H](O)[C@H]12)[C@@]12[C@H](O)[C@@H](CC[C@@H]31)C(=C)C2=O
Molecular Formula
C22H30O8
Molecular Weight
422.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Xerophilusin G

[(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-12-yl]methyl acetate has been reported in Isodon enanderianus and Isodon xerophilus with data available.

CAS Number304642-94-2
PubChem CID11729514
IUPAC Name[(1S,2S,5S,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Molecular FormulaC22H30O8
Molecular Weight422.5
XLogP-0.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity841
SMILES
CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
InChI
InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22-/m0/s1
InChIKey
WXIZMFKMNALSKU-GWUMUZJOSA-N
Chemical Structure
2D Structure
2D structure of Xerophilusin G
CAS: 304642-94-2
CID: 11729514
Formula: C22H30O8
MW: 422.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.5
XLogP3-0.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass422.19406791
Monoisotopic Mass422.19406791
Topological Polar Surface Area134 Ų
Heavy Atom Count30
Formal Charge0
Complexity841
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

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