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A-54556B

CAT: 0931-T38322-02Size: 2500 μgDry Ice: NoHazardous: No
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CAT#:0931-T38322-02Size:2500 μg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1629166-56-8
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
A-54556B is a natural acyldepsipeptide (ADEP) antibiotic isolated from the fermentation broth of S. hawaiiensis. Like the closely related ADEP, A-54556A , A-54556B is effective against Gram-positive bacteria, including penicillin-resistant S. aureus. A-54556B is also effective against many strains of anaerobic bacteria.
Smiles
[H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)C1CCCN1C(=O)[C@H](COC2=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C=C\C=C\C
Molecular Formula
C37H48N6O8
Molecular Weight
704.825
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibiotic A-54556B

Antibiotic A-54556B has been reported in Streptomyces hawaiiensis with data available.

CAS Number1629166-56-8
PubChem CID102079728
IUPAC Name(2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4,6-trienamide
Molecular FormulaC37H48N6O8
Molecular Weight704.8
XLogP2.5
Topological Polar Surface Area175
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count51
Formal Charge0
Complexity1400
SMILES
C/C=C/C=C/C=C/C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H]4CCCN4C2=O)C)C)C
InChI
InChI=1S/C37H48N6O8/c1-5-6-7-8-12-19-31(44)39-27(22-26-15-10-9-11-16-26)33(46)40-28-23-51-37(50)30-18-14-21-43(30)34(47)24(2)38-32(45)25(3)41(4)36(49)29-17-13-20-42(29)35(28)48/h5-12,15-16,19,24-25,27-30H,13-14,17-18,20-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/b6-5+,8-7+,19-12+/t24-,25-,27-,28-,29-,30-/m0/s1
InChIKey
UMDXSUFDIAGURI-YTFXDNJKSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic A-54556B
CAS: 1629166-56-8
CID: 102079728
Formula: C37H48N6O8
MW: 704.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.8
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass704.35336251
Monoisotopic Mass704.35336251
Topological Polar Surface Area175 Ų
Heavy Atom Count51
Formal Charge0
Complexity1400
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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