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Paulomycin B

CAT: 0013-GTR19256176-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256176-02Size:10 mg
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Description
Paulomycin B exhibits activity against gram-positive bacteria and inhibits Staphylococcus aureus that is resistant to penicillin, streptomycin, neomycin, and macrolide antibiotics.
CAS Number
81988-76-3
Field of Research
Infectious Disease & Virology
Smiles
O=C (O) C=1C (=O) C (O) (CC (=O) C1N) C2OC (COC (=O) C) C (OC (=O) C (N=C=S) =CC) C (OC3OC (C) C (O) (C (OC (=O) C (C) C) C) C (OC) C3) C2O
Molecular Formula
C33H44N2O17S
Molecular Weight
772.771
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Paulomycin B

Paulomycin B has been reported in Streptomyces paulus with data available.

CAS Number81988-76-3
PubChem CID135565723
IUPAC Name(3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Molecular FormulaC33H44N2O17S
Molecular Weight772.8
XLogP0.9
Topological Polar Surface Area319
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count53
Formal Charge0
Complexity1590
SMILES
C/C=C(/C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1O[C@H]2C[C@@H]([C@]([C@@H](O2)C)([C@H](C)OC(=O)C(C)C)O)OC)O)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)\N=C=S
InChI
InChI=1S/C33H44N2O17S/c1-8-17(35-12-53)31(43)52-25-19(11-47-16(6)36)50-28(32(44)10-18(37)23(34)22(27(32)39)29(40)41)24(38)26(25)51-21-9-20(46-7)33(45,14(4)48-21)15(5)49-30(42)13(2)3/h8,13-15,19-21,24-26,28,34,38-39,44-45H,9-11H2,1-7H3,(H,40,41)/b17-8-,34-23?/t14-,15-,19+,20-,21-,24+,25+,26-,28+,32+,33-/m0/s1
InChIKey
MXSSKXQZXUFIJA-HDAXSHDCSA-N
Chemical Structure
2D Structure
2D structure of Paulomycin B
CAS: 81988-76-3
CID: 135565723
Formula: C33H44N2O17S
MW: 772.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.8
XLogP30.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass772.23606911
Monoisotopic Mass772.23606911
Topological Polar Surface Area319 Ų
Heavy Atom Count53
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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