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Spiranthesol

CAT: 0013-GTR19227838-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227838-02Size:5 mg
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Description
Spiranthesol is a bioactive natural product utilized in life science research. It serves as a valuable tool compound for investigating biological mechanisms in both in vitro and in vivo experimental models, particularly within botanical and pharmacological studies.
CAS Number
125263-69-6
Smiles
OC1=CC=C2C3=C (O) C (=C (OC) C=C3CCC2=C1CC=C (C) C) C=4C=C5C6=C (O) C=C (OC) C=C6CCC5=C (C4O) CC=C (C) C
Molecular Formula
C40H42O6
Molecular Weight
618.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Spiranthesol

Spiranthesol has been reported in Spiranthes vernalis and Spiranthes sinensis with data available.

CAS Number125263-69-6
PubChem CID14583239
IUPAC Name6-[2,5-dihydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-3-yl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
Molecular FormulaC40H42O6
Molecular Weight618.8
XLogP9.8
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count46
Formal Charge0
Complexity1080
SMILES
CC(=CCC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)O)C4=C(C(=C5CCC6=C(C5=C4)C(=CC(=C6)OC)O)CC=C(C)C)O)OC)O)C
InChI
InChI=1S/C40H42O6/c1-21(2)7-11-28-26-13-10-24-18-35(46-6)38(40(44)37(24)29(26)15-16-33(28)41)32-20-31-27(30(39(32)43)12-8-22(3)4)14-9-23-17-25(45-5)19-34(42)36(23)31/h7-8,15-20,41-44H,9-14H2,1-6H3
InChIKey
HXPPUWDAQKHJLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spiranthesol
CAS: 125263-69-6
CID: 14583239
Formula: C40H42O6
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP39.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass618.29813906
Monoisotopic Mass618.29813906
Topological Polar Surface Area99.4 Ų
Heavy Atom Count46
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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