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Crotocin

CAT: 0013-GTR19256037-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256037-01Size:10 mg
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Description
Crotocin exhibits bactericidal activity against Cryptococcus neoformans, Candida albicans, and Saccharomyces cerevisiae (brewer’s yeast), but it can be inactivated by blood.
CAS Number
21284-11-7
Field of Research
Infectious Disease & Virology
Smiles
C[C@]12[C@@]3 ([C@] (O[C@]4 ([C@]1 (C) [C@@]5 ([C@@] (O5) (C (C) =C4) [H]) [H]) [H]) (C[C@H]2OC (/C=C\C) =O) [H]) CO3
Molecular Formula
C19H24O5
Molecular Weight
332.391
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trichothec-9-en-4-ol, 7,8:12,13-diepoxy-, (2Z)-2-butenoate, (4beta,7beta,8beta)-

Crotocin has been reported in Trichothecium with data available.

CAS Number21284-11-7
PubChem CID6437832
IUPAC Name[(2R,3R,5S,8R,10R,12R,13S)-1,2,6-trimethylspiro[4,9-dioxatetracyclo[8.2.1.02,8.03,5]tridec-6-ene-13,2'-oxirane]-12-yl] (Z)-but-2-enoate
Molecular FormulaC19H24O5
Molecular Weight332.4
XLogP1.6
Topological Polar Surface Area60.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity683
SMILES
C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3(C1([C@@]4([C@H](O2)C=C([C@H]5[C@@H]4O5)C)C)C)CO3
InChI
InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15+,16+,17-,18?,19+/m1/s1
InChIKey
LAQCZBYXNRANFU-PMKNNYEISA-N
Chemical Structure
2D Structure
2D structure of Trichothec-9-en-4-ol, 7,8:12,13-diepoxy-, (2Z)-2-butenoate, (4beta,7beta,8beta)-
CAS: 21284-11-7
CID: 6437832
Formula: C19H24O5
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass332.16237386
Monoisotopic Mass332.16237386
Topological Polar Surface Area60.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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