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Triptonoditerpenic acid

CAT: 0013-GTR19219442-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219442-02Size:50 mg
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Description
Triptonoditerpenic acid is an aromatic pimarane diterpenoid isolated from Tripterygium wilfordii. It demonstrates cytotoxic activity in vitro against HepG2, Hep3B, and Bcap37 cell lines, supporting its investigation in cancer research and pharmacological studies.
CAS Number
139953-20-1
Smiles
C[C@@]12C=3C (=C (O) C (C (C) C) =C (OC) C3) CC[C@]1 (C (C) =C (C (O) =O) CC2) [H]
Molecular Formula
C21H28O4
Molecular Weight
344.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Triptonoditerpenic acid

from Tripterygium hypoglaucum; structure given in first source

CAS Number139953-20-1
PubChem CID132263
IUPAC Name8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Molecular FormulaC21H28O4
Molecular Weight344.4
XLogP4.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity566
SMILES
CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O
InChI
InChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24)
InChIKey
GEFDLNPXEXVTCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triptonoditerpenic acid
CAS: 139953-20-1
CID: 132263
Formula: C21H28O4
MW: 344.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass344.19875937
Monoisotopic Mass344.19875937
Topological Polar Surface Area66.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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