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Arylomycin B6

CAT: 0804-HY-N13985Size: 1 EachDry Ice: NoHazardous: No
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Description
Arylomycin B6 is a lipohexapeptide antibiotic against Gram-positive bacteria[1].
CAS Number
459844-29-2
UNSPSC
12352005
Target
Antibiotic; Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
OC1=C2C3=C(O)C=CC(C(C(N[C@H](C(NC(CC(C=C1N(=O)=O)=C2)C(O)=O)=O)C)=O)N(C)C(CNC([C@@H](C)NC([C@@H](CO)N(C)C(CCCCCCCCCCC(C)C)=O)=O)=O)=O)=C3
Molecular Formula
C44H63N7O13
Molecular Weight
898.01
References & Citations
[1]Schimana J, et al. Arylomycins A and B, new biaryl-bridged lipopeptide antibiotics produced by Streptomyces sp. Tü 6075. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo) . 2002 Jun;55 (6) :565-70.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Arylomycin B6

Arylomycin B6 is an oligopeptide.

CAS Number459844-29-2
PubChem CID11981870
IUPAC Name(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(12-methyltridecanoyl)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 FormulaC44H63N7O13
Molecular Weight898.0
XLogP5.4
Topological Polar Surface Area301
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Heavy Atom Count64
Formal Charge0
Complexity1610
SMILES
C[C@H]1C(=O)NC(CC2=CC(=C(C(=C2)[N+](=O)[O-])O)C3=C(C=CC(=C3)C(C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCCCC(C)C)O)C(=O)O
InChI
InChI=1S/C44H63N7O13/c1-25(2)15-13-11-9-7-8-10-12-14-16-36(54)49(5)34(24-52)42(59)46-26(3)40(57)45-23-37(55)50(6)38-29-17-18-35(53)30(22-29)31-19-28(21-33(39(31)56)51(63)64)20-32(44(61)62)48-41(58)27(4)47-43(38)60/h17-19,21-22,25-27,32,34,38,52-53,56H,7-16,20,23-24H2,1-6H3,(H,45,57)(H,46,59)(H,47,60)(H,48,58)(H,61,62)/t26-,27+,32?,34-,38?/m1/s1
InChIKey
HMWQGUWTRNATQF-CIPORLFTSA-N
Chemical Structure
2D Structure
2D structure of Arylomycin B6
CAS: 459844-29-2
CID: 11981870
Formula: C44H63N7O13
MW: 898.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight898.0
XLogP35.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Exact Mass897.44838509
Monoisotopic Mass897.44838509
Topological Polar Surface Area301 Ų
Heavy Atom Count64
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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