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Antibiotic XR 586

CAT: 0931-T125507-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T125507-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185981-24-2
Target
Others
Related Pathways
Others
Bioactivity
Antibiotic XR 586 is a useful organic compound for research related to life sciences. The catalog number is T125507 and the CAS number is 185981-24-2.
Smiles
CCC(C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)C[C@H]1C(=O)NC(C)(CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Molecular Formula
C91H138N20O23
Molecular Weight
1880.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibiotic XR 586
CAS Number185981-24-2
PubChem CID146116189
IUPAC Name2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
Molecular FormulaC91H138N20O23
Molecular Weight1880.2
XLogP0.2
Topological Polar Surface Area648
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count23
Rotatable Bond Count48
Heavy Atom Count134
Formal Charge0
Complexity4290
SMILES
CCC(C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(C[C@H]2C(=O)NC(C)(CC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)O)O)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(CC)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C
InChI
InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118)/t49?,50-,54?,57+,58+,59+,60+,61+,62+,63+,64+,68+,69+,90?,91?/m1/s1
InChIKey
OZZXZSLMIVNRAL-WJGAPLEDSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic XR 586
CAS: 185981-24-2
CID: 146116189
Formula: C91H138N20O23
MW: 1880.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1880.2
XLogP30.2
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count23
Rotatable Bond Count48
Exact Mass1879.02437073
Monoisotopic Mass1879.02437073
Topological Polar Surface Area648 Ų
Heavy Atom Count134
Formal Charge0
Complexity4290
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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