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Arylomycin B5

CAT: 0013-GTR19248494-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248494-01Size:10 mg
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Description
Arylomycin B5 is a natural product analog of Arylomycin B2, derived from microbial sources. This compound serves as a research tool for studying bacterial signal peptidase inhibition, with applications in exploring novel antibiotic mechanisms in both in vitro and in vivo experimental models.
CAS Number
459844-28-1
Field of Research
Infectious Disease & Virology
Smiles
OC1=C2C=3C=C (C (N (C (CNC ([C@H] (NC ([C@H] (N (C (CCCCCCCCCC (C) 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
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Arylomycin B5

Arylomycin B5 is an oligopeptide.

CAS Number459844-28-1
PubChem CID11982021
IUPAC Name(11S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(11-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
Complexity1590
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)CCCCCCCCCC(C)C)O)C(=O)O
InChI
InChI=1S/C43H61N7O13/c1-24(2)14-12-10-8-7-9-11-13-15-35(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)/t25-,26+,31?,33-,37?/m1/s1
InChIKey
YZFXUGJZTDPGPW-BTVCVBJKSA-N
Chemical Structure
2D Structure
2D structure of Arylomycin B5
CAS: 459844-28-1
CID: 11982021
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
Complexity1590
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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