Sorbicillactone A

CAT: 0013-GTR19229222-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19229222-01Size:1 mg

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Description

Sorbicillactone A (CAS 664987-12-6) is a fungal metabolite used in life science research. It has demonstrated promising in vitro neuroprotective and antiviral activities in scientific studies, making it a compound of interest for pharmacological and biomedical investigations.

CAS Number

664987-12-6

Smiles

[H][C@]12\C (=C (/O) \C=C\C=C\C) C (=O) C (C) =C (O) [C@@]1 (C) OC (=O) [C@@]2 (C) NC (=O) \C=C\C (O) =O

Molecular Formula

C21H23NO8

Molecular Weight

417.414

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

NCGC00380250-01_C21H23NO8_(2E)-4-({(3S,3aR,4E,7aS)-7-Hydroxy-4-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-3,6,7a-trimethyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-yl}amino)-4-oxo-2-butenoic acid

CAS Number	664987-12-6
PubChem CID	51136303
IUPAC Name	(E)-4-[[(3S,3aR,4E,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
Molecular Formula	C21H23NO8
Molecular Weight	417.4
XLogP	1.3
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	967

SMILES

C/C=C/C=C/C(=C\1/[C@H]2[C@@](C(=O)C(=C1O)C)(OC(=O)[C@@]2(C)NC(=O)/C=C/C(=O)O)C)/O

InChI

InChI=1S/C21H23NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-10,17,23,27H,1-4H3,(H,22,24)(H,25,26)/b6-5+,8-7+,10-9+,15-12-/t17-,20+,21+/m1/s1

InChIKey

JACNBJFTXZEQNC-YXFPCCPDSA-N

Chemical Structure

2D Structure

$2D structure of NCGC00380250-01_C21H23NO8_(2E)-4-({(3S,3aR,4E,7aS)-7-Hydroxy-4-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-3,6,7a-trimethyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-yl}amino)-4-oxo-2-butenoic acid$

CAS: 664987-12-6

CID: 51136303

Formula: C21H23NO8

MW: 417.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	417.4
XLogP3	1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	417.14236669
Monoisotopic Mass	417.14236669
Topological Polar Surface Area	150 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T124436-01	Sorbicillactone A

Sorbicillactone A

Chemical Information

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