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Arylomycin B7

CAT: 0931-TN9174-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9174-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
459844-30-5
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Arylomycin B7 is a lipohexapeptide antibiotic (antibiotic) that specifically targets Gram-positive bacteria.
Smiles
OC1=C2C=3C=C(C(N(C(CNC([C@H](NC([C@H](N(C(CCCCCCCCCCC(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
C45H65N7O13
Molecular Weight
912.037
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Arylomycin B7

Arylomycin B7 is an oligopeptide.

CAS Number459844-30-5
PubChem CID11983065
IUPAC Name(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(12-methyltetradecanoyl)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 FormulaC45H65N7O13
Molecular Weight912.0
XLogP5.9
Topological Polar Surface Area301
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Heavy Atom Count65
Formal Charge0
Complexity1630
SMILES
CCC(C)CCCCCCCCCCC(=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/C45H65N7O13/c1-7-26(2)16-14-12-10-8-9-11-13-15-17-37(55)50(5)35(25-53)43(60)47-27(3)41(58)46-24-38(56)51(6)39-30-18-19-36(54)31(23-30)32-20-29(22-34(40(32)57)52(64)65)21-33(45(62)63)49-42(59)28(4)48-44(39)61/h18-20,22-23,26-28,33,35,39,53-54,57H,7-17,21,24-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63)/t26?,27-,28+,33?,35-,39?/m1/s1
InChIKey
VEAKNBDBVBJRRJ-DORYWWEISA-N
Chemical Structure
2D Structure
2D structure of Arylomycin B7
CAS: 459844-30-5
CID: 11983065
Formula: C45H65N7O13
MW: 912.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight912.0
XLogP35.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Exact Mass911.46403515
Monoisotopic Mass911.46403515
Topological Polar Surface Area301 Ų
Heavy Atom Count65
Formal Charge0
Complexity1630
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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