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Triptonide

CAT: 0926-FT65197-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FT65197-01Size:5 mg
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CAS Number
38647-11-9
MDL Number
MFCD00210566
Smiles
CC (C) [C@@]12[C@@H] (O1) [C@H]3[C@@]4 (O3) [C@]5 (CCC6=C ([C@@H]5C[C@H]7[C@]4 (C2=O) O7) COC6=O) C
Molecular Formula
C20H22O6
Molecular Weight
358.39 g/mol
Controlled
No

Chemical Information

(-)-Triptonide

Triptonide is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an immunosuppressive agent and an anti-inflammatory agent. It is a diterpene triepoxide, a cyclic ketone, a butenolide and an organic heteroheptacyclic compound.

CAS Number38647-11-9
PubChem CID65411
IUPAC Name(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
Molecular FormulaC20H22O6
Molecular Weight358.4
XLogP0.7
Topological Polar Surface Area81
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity860
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C
InChI
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
InChIKey
SWOVVKGLGOOUKI-ZHGGVEMFSA-N
Chemical Structure
2D Structure
2D structure of (-)-Triptonide
CAS: 38647-11-9
CID: 65411
Formula: C20H22O6
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass358.14163842
Monoisotopic Mass358.14163842
Topological Polar Surface Area81 Ų
Heavy Atom Count26
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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