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Equisetin

CAT: 0013-GTR19155135-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155135-03Size:250 mg
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Description
Equisetin is an N-methylserine-derived acyl tetramic acid produced by a number of Fusarium species with antibiotic and cytotoxic activity.
CAS Number
57749-43-6
Purity
>98%
Smiles
CC=CC1C (C2C (CC (C) CC2) C=C1) (C) C (O) =C3C (=O) C (CO) N (C) C3=O
Molecular Formula
C22H31NO4
Molecular Weight
373.5
Notes
For research use only.

Chemical Information

Equisetin

equisetin has been reported in Fusarium heterosporum, Fusarium equiseti, and other organisms with data available.

CAS Number57749-43-6
PubChem CID54684703
IUPAC Name(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
Molecular FormulaC22H31NO4
Molecular Weight373.5
XLogP4.1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity722
SMILES
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C
InChI
InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1
InChIKey
QNQBPPQLRODXET-AIMHRHHOSA-N
Chemical Structure
2D Structure
2D structure of Equisetin
CAS: 57749-43-6
CID: 54684703
Formula: C22H31NO4
MW: 373.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass373.22530847
Monoisotopic Mass373.22530847
Topological Polar Surface Area77.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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