Angustin B

CAT: 0926-QGC79551-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-QGC79551-02Size:10 mg

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CAS Number

1415795-51-5

MDL Number

MFCD28009378

Smiles

COC1=C2C (=C (C=C1) O) C (=O) C3=C (C (=C (C=C3O2) OC) OC) OC

Molecular Formula

C17H16O7

Molecular Weight

332.3 g/mol

Controlled

Chemical Information

Angustin B

8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one has been reported in Swertia angustifolia with data available.

CAS Number	1415795-51-5
PubChem CID	124545262
IUPAC Name	8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
Molecular Formula	C17H16O7
Molecular Weight	332.3
XLogP	3
Topological Polar Surface Area	83.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	456

SMILES

COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC

InChI

InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3

InChIKey

INPVBAKWKVYAES-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1415795-51-5

CID: 124545262

Formula: C17H16O7

MW: 332.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.3
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	332.08960285
Monoisotopic Mass	332.08960285
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	456
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19182073	Angustin A
TN3419	Angustin B