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Shizukaol A

CAT: 0931-TN5010Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5010Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131984-98-0
Target
Others
Related Pathways
Others
Bioactivity
Shizukaol A is a natural product from Chloranthus japonicus.
Smiles
COC(=O)C(\C)=C1\[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6C(=C)[C@@H]5CC5=C(C)C(=O)O[C@]245)[C@H]2C[C@H]2[C@]3(C)[C@@H](O)C1=O
Molecular Formula
C31H34O6
Molecular Weight
502.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Shizukaol A

shizukaol A has been reported in Chloranthus fortunei, Chloranthus japonicus, and Chloranthus serratus with data available.

CAS Number131984-98-0
PubChem CID127045559
IUPAC Namemethyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
Molecular FormulaC31H34O6
Molecular Weight502.6
XLogP2.3
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity1390
SMILES
CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C
InChI
InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
InChIKey
GQSUZVYXPAKHQW-SFVFYCNCSA-N
Chemical Structure
2D Structure
2D structure of Shizukaol A
CAS: 131984-98-0
CID: 127045559
Formula: C31H34O6
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass502.23553880
Monoisotopic Mass502.23553880
Topological Polar Surface Area89.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N9150Shizukaol A
HY-N1301Shizukaol C
HY-N11078Shizukaol G
582606Shizukaol D
GTR19180586Shizukaol B

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