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Verrucarin J

CAT: 0127-BIV1007-01Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0127-BIV1007-01Size:100 µg
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CAS Number
4643-58-7
MDL Number
MFCD01675258
Smiles
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)\C=C/C=C/C(=O)OCC\C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]35CO5)\C
Additionnal Information
Store at -20°C
Storage Conditions
Store at -20°C
Notes
Delivery of this item to mainland UK is £40, additional charge will be added at order confirmation stage by our sales team.

Chemical Information

Verrucarin J

Verrucarin j is a trichothecene.

CAS Number4643-58-7
PubChem CID12444784
IUPAC Name(1R,3R,8R,12E,18E,20Z,24R,25S,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
Molecular FormulaC27H32O8
Molecular Weight484.5
XLogP2.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count35
Formal Charge0
Complexity1050
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C
InChI
InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1
InChIKey
GXCGYHWSYNQVHU-GYDJLPFWSA-N
Chemical Structure
2D Structure
2D structure of Verrucarin J
CAS: 4643-58-7
CID: 12444784
Formula: C27H32O8
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass484.20971797
Monoisotopic Mass484.20971797
Topological Polar Surface Area101 Ų
Heavy Atom Count35
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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