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O-Demethylpaulomycin A

CAT: 0013-GTR19254505-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254505-01Size:50 mg
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Description
O-Demethylpaulomycin A is an antibiotic known for its antibacterial properties. It is particularly effective against Gram-positive bacteria, including Staphylococcus aureus.
CAS Number
113603-74-0
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 (O) C3) C (OC (=O) C (C) CC) C) C2O
Molecular Formula
C33H44N2O17S
Molecular Weight
772.771
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

O-Demethylpaulomycin A

O-demethylpaulomycin A is an organooxygen compound. It is functionally related to a tetracarboxylic acid.

CAS Number113603-74-0
PubChem CID139589283
IUPAC Name(3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-[(2R)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Molecular FormulaC33H44N2O17S
Molecular Weight772.8
XLogP0.8
Topological Polar Surface Area330
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count53
Formal Charge0
Complexity1590
SMILES
CC[C@@H](C)C(=O)O[C@@H](C)[C@]1([C@@H](O[C@@H](C[C@@H]1O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C(=C\C)/N=C=S)COC(=O)C)[C@@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O
InChI
InChI=1S/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42)/b17-8+,34-23?/t13-,14+,15+,19-,20+,21-,24-,25-,26-,28-,32+,33+/m1/s1
InChIKey
MMHXEYFKFMVGKP-GZEXJTPRSA-N
Chemical Structure
2D Structure
2D structure of O-Demethylpaulomycin A
CAS: 113603-74-0
CID: 139589283
Formula: C33H44N2O17S
MW: 772.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.8
XLogP30.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass772.23606911
Monoisotopic Mass772.23606911
Topological Polar Surface Area330 Ų
Heavy Atom Count53
Formal Charge0
Complexity1590
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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