Triptoquinonide

CAT: 0926-NGA51381-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-NGA51381-01Size:5 mg

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CAS Number

163513-81-3

MDL Number

MFCD17214896

Smiles

CC (C) C1=CC (=O) C2=C (C1=O) CCC3C2 (CCC4=C3COC4=O) C

Molecular Formula

C20H22O4

Molecular Weight

326.4 g/mol

Controlled

Chemical Information

Triptoquinonide

NSC319487 has been reported in Tripterygium wilfordii and Tripterygium hypoglaucum with data available.

CAS Number	163513-81-3
PubChem CID	330544
IUPAC Name	9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
Molecular Formula	C20H22O4
Molecular Weight	326.4
XLogP	2.5
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	24
Formal Charge	0
Complexity	777

SMILES

CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC4=C3COC4=O)C

InChI

InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3

InChIKey

SZTABFBXCBBJRR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 163513-81-3

CID: 330544

Formula: C20H22O4

MW: 326.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.4
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	326.15180918
Monoisotopic Mass	326.15180918
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	777
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
SFA95086-01	Triptoquinone A
SFA93750-01	Triptoquinone B

Catalog	Name
TN5188	Triptoquinonide