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Rubratoxin B

CAT: 0013-GTR19198549-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198549-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Rubratoxin B
CAS Number
21794-01-4
Field of Research
Metabolism Research
Smiles
[H][C@]1 (CC=CC (=O) O1) [C@@H] (O) [C@]1 ([H]) CC2=C ([C@H] (O) [C@] ([H]) ([C@H] (O) CCCCCC) C3=C (C1) C (=O) OC3=O) C (=O) OC2=O
Molecular Formula
C26H30O11
Molecular Weight
518.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rubratoxin B

Rubratoxin B is a carbonyl compound.

CAS Number21794-01-4
PubChem CID11969548
IUPAC Name(2R,3S,10S)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
Molecular FormulaC26H30O11
Molecular Weight518.5
XLogP2
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity1100
SMILES
CCCCCC[C@H]([C@H]1[C@H](C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@@H]([C@@H]4CC=CC(=O)O4)O)C(=O)OC2=O)O)O
InChI
InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1
InChIKey
ZJTBTDVZNGBSNG-RETZLTROSA-N
Chemical Structure
2D Structure
2D structure of Rubratoxin B
CAS: 21794-01-4
CID: 11969548
Formula: C26H30O11
MW: 518.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass518.17881177
Monoisotopic Mass518.17881177
Topological Polar Surface Area174 Ų
Heavy Atom Count37
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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