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Triptophenolide methyl ether

CAT: 0926-FT65638-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FT65638-01Size:10 mg
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CAS Number
74311-48-1
Synonyms
Hypolide methyl ether
MDL Number
MFCD00210568
Smiles
CC (C) C1=C (C2=C (C=C1) [C@]3 (CCC4=C ([C@@H]3CC2) COC4=O) C) OC
Molecular Formula
C21H26O3
Molecular Weight
326.43 g/mol
Controlled
No

Chemical Information

Triptophenolide methyl ether

Triptophenolide methyl ether is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an aromatic ether, a gamma-lactone and an organic heterotetracyclic compound.

CAS Number74311-48-1
PubChem CID156286
IUPAC Name(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
Molecular FormulaC21H26O3
Molecular Weight326.4
XLogP4.4
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity563
SMILES
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC
InChI
InChI=1S/C21H26O3/c1-12(2)13-5-7-17-15(19(13)23-4)6-8-18-16-11-24-20(22)14(16)9-10-21(17,18)3/h5,7,12,18H,6,8-11H2,1-4H3/t18-,21+/m0/s1
InChIKey
JQYCSQASGZODFD-GHTZIAJQSA-N
Chemical Structure
2D Structure
2D structure of Triptophenolide methyl ether
CAS: 74311-48-1
CID: 156286
Formula: C21H26O3
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass326.18819469
Monoisotopic Mass326.18819469
Topological Polar Surface Area35.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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