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Arylomycin B4

CAT: 0931-TN9076-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9076-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
459844-27-0
Target
Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Arylomycin B4 is a lipidic hexapeptide antibiotic (antibiotic) targeting Gram-positive bacteria.
Smiles
OC1=C2C=3C=C(C(N(C(CNC([C@H](NC([C@H](N(C(CCCCCCCCC(CC)C)=O)C)CO)=O)C)=O)=O)C)C(=O)N[C@@H](C)C(=O)NC(C(O)=O)CC(=C2)C=C1N(=O)=O)C=CC3O
Molecular Formula
C43H61N7O13
Molecular Weight
883.984
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Arylomycin B4

Arylomycin B4 is an oligopeptide.

CAS Number459844-27-0
PubChem CID11981927
IUPAC Name(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(10-methyldodecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
Molecular FormulaC43H61N7O13
Molecular Weight884.0
XLogP4.9
Topological Polar Surface Area301
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count63
Formal Charge0
Complexity1600
SMILES
CCC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C1C2=CC(=C(C=C2)O)C3=C(C(=CC(=C3)CC(NC(=O)[C@@H](NC1=O)C)C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C43H61N7O13/c1-7-24(2)14-12-10-8-9-11-13-15-35(53)48(5)33(23-51)41(58)45-25(3)39(56)44-22-36(54)49(6)37-28-16-17-34(52)29(21-28)30-18-27(20-32(38(30)55)50(62)63)19-31(43(60)61)47-40(57)26(4)46-42(37)59/h16-18,20-21,24-26,31,33,37,51-52,55H,7-15,19,22-23H2,1-6H3,(H,44,56)(H,45,58)(H,46,59)(H,47,57)(H,60,61)/t24?,25-,26+,31?,33-,37?/m1/s1
InChIKey
ULSQXBDNXAHTQS-BJUXYKRCSA-N
Chemical Structure
2D Structure
2D structure of Arylomycin B4
CAS: 459844-27-0
CID: 11981927
Formula: C43H61N7O13
MW: 884.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.0
XLogP34.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass883.43273503
Monoisotopic Mass883.43273503
Topological Polar Surface Area301 Ų
Heavy Atom Count63
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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