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Triptoquinone B

CAT: 0926-SFA93750-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA93750-02Size:25 mg
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CAS Number
142937-50-6
MDL Number
MFCD11975467
Smiles
CC (C) C1=CC (=O) C2=C (C1=O) CCC3C2 (CCC (=O) C3 (C) CO) C
Molecular Formula
C20H26O4
Molecular Weight
330.4 g/mol
Controlled
No

Chemical Information

Triptoquinone B

Triptoquinone B is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a primary alcohol, a member of p-quinones, a cyclic terpene ketone, an abietane diterpenoid, a carbotricyclic compound and a tricyclic diterpenoid.

CAS Number142937-50-6
PubChem CID11724191
IUPAC Name(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
Molecular FormulaC20H26O4
Molecular Weight330.4
XLogP2.7
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity696
SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C
InChI
InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
InChIKey
RYYRZMIBKOKIRO-UIAACRFSSA-N
Chemical Structure
2D Structure
2D structure of Triptoquinone B
CAS: 142937-50-6
CID: 11724191
Formula: C20H26O4
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass330.18310931
Monoisotopic Mass330.18310931
Topological Polar Surface Area71.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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