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BT-33

CAT: 0013-GTR19264501-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264501-01Size:50 mg
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Description
BT-33 is a fluorinated dibicyclooxazolidinone antibiotic with broad-spectrum activity against multi-drug resistant bacterial (bacterial) pathogens.
CAS Number
2999743-86-9
Field of Research
Infectious Disease & Virology
Smiles
N (C (=O) [C@@H]1[C@]2 ([C@] (CN1) (C[C@H] (CC (C) C) CCO2) [H]) [H]) [C@H]3[C@]4 (O[C@@] ([C@H] (O) [C@@H] (O) [C@H]4O) (SC[C@H] (F) C/C=C\[C@H]3C) [H]) [H]
Molecular Formula
C26H43FN2O6S
Molecular Weight
530.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4S,5aS,8S,8aR)-N-((1R,4R,8R,9R,10R,11R,12S,13R,Z)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl)-4-isobutyloctahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CAS Number2999743-86-9
PubChem CID169247147
IUPAC Name(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
Molecular FormulaC26H43FN2O6S
Molecular Weight530.7
XLogP2.4
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity775
SMILES
C[C@@H]1/C=C\C[C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)O)O)O)F
InChI
InChI=1S/C26H43FN2O6S/c1-13(2)9-15-7-8-34-23-16(10-15)11-28-19(23)25(33)29-18-14(3)5-4-6-17(27)12-36-26-22(32)20(30)21(31)24(18)35-26/h4-5,13-24,26,28,30-32H,6-12H2,1-3H3,(H,29,33)/b5-4-/t14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,26-/m1/s1
InChIKey
GLEYKIFUQKWPHN-JPYIKDSJSA-N
Chemical Structure
2D Structure
2D structure of (4S,5aS,8S,8aR)-N-((1R,4R,8R,9R,10R,11R,12S,13R,Z)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl)-4-isobutyloctahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CAS: 2999743-86-9
CID: 169247147
Formula: C26H43FN2O6S
MW: 530.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.7
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass530.28258643
Monoisotopic Mass530.28258643
Topological Polar Surface Area146 Ų
Heavy Atom Count36
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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