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Austocystin D

CAT: 0013-GTR19231678-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231678-02Size:5 mg
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Description
Austocystin D (CAS 55256-53-6) is a natural product employed as a research standard. It serves as a mycotoxin reference in analytical studies and has been investigated in vitro for its biological activities, including potential effects on fungal growth and mammalian cells.
CAS Number
55256-53-6
Smiles
CC (C) (O) CCc1ccc (O) c2c1oc1cc3OC4OC=CC4 (O) c3c (O) c1c2=O
Molecular Formula
C22H20O8
Molecular Weight
412.394
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3aR,12aR)-3a,12a-Dihydro-3a,4,6-trihydroxy-9-(3-hydroxy-3-methylbutyl)-5H-furo(3',2':4,5)furo(3,2-b)xanthen-5-one

Austocystin D is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a polyphenol, an oxacycle, an organic heteropentacyclic compound and a cyclic ketone.

CAS Number55256-53-6
PubChem CID5470400
IUPAC Name(4R,8R)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
Molecular FormulaC22H20O8
Molecular Weight412.4
XLogP2.5
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity737
SMILES
CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O
InChI
InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1
InChIKey
VXTQFTUOAJRUDO-IFMALSPDSA-N
Chemical Structure
2D Structure
2D structure of (3aR,12aR)-3a,12a-Dihydro-3a,4,6-trihydroxy-9-(3-hydroxy-3-methylbutyl)-5H-furo(3',2':4,5)furo(3,2-b)xanthen-5-one
CAS: 55256-53-6
CID: 5470400
Formula: C22H20O8
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass412.11581759
Monoisotopic Mass412.11581759
Topological Polar Surface Area126 Ų
Heavy Atom Count30
Formal Charge0
Complexity737
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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Alternative Products

CatalogName
T124664-01Austocystin A
T124665-01Austocystin B
MBS5790167Austocystin C
T124602-01Austocystin I
T124667-01Austocystin D

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