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Shizukaol G

CAT: 0013-GTR19219289-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219289-01Size:5 mg
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Description
Shizukaol G is a dimeric sesquiterpene isolated from Chloranthus japonicus roots. It is utilized in phytochemical research and has been investigated in vitro for its potential anti-inflammatory and neuroprotective activities, as reported in scientific literature.
CAS Number
165171-11-9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Shizukaol G

Shizukaol G has been reported in Chloranthus spicatus, Sarcandra glabra, and other organisms with data available.

CAS Number165171-11-9
PubChem CID122233413
IUPAC Namemethyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
Molecular FormulaC40H44O14
Molecular Weight748.8
XLogP0.2
Topological Polar Surface Area209
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count2
Heavy Atom Count54
Formal Charge0
Complexity2000
SMILES
C/C/1=C\COC(=O)[C@H](CC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C)O
InChI
InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3/b15-6+,28-16-/t17-,20-,22-,23+,24+,25-,26+,30+,32+,37+,38+,39+,40+/m1/s1
InChIKey
VQIMOHFODDGHOJ-XEQPTWOZSA-N
Chemical Structure
2D Structure
2D structure of Shizukaol G
CAS: 165171-11-9
CID: 122233413
Formula: C40H44O14
MW: 748.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.8
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count2
Exact Mass748.27310607
Monoisotopic Mass748.27310607
Topological Polar Surface Area209 Ų
Heavy Atom Count54
Formal Charge0
Complexity2000
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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