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Alamethacin

CAT: 0926-AA34909-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AA34909-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
27061-78-5
Synonyms
U-22324
MDL Number
MFCD00151517
Smiles
C[C@@H] (C (=O) N[C@@H] (CCC (=O) N) C (=O) NC (C) (C) C (=O) N[C@@H] (C (C) C) C (=O) NC (C) (C) C (=O) NCC (=O) N[C@@H] (CC (C) C) C (=O) NC (C) (C) C (=O) N1CCC[C@H]1C (=O) N[C@@H] (C (C) C) C (=O) NC (C) (C) C (=O) NC (C) (C) C (=O) N[C@@H] (CCC (=O) O) C (=O) N[C@@H] (CCC (=O) N) C (=O) N[C@@H] (CC2=CC=CC=C2) CO) NC (=O) C (C) (C) NC (=O) [C@H] (C) NC (=O) C (C) (C) NC (=O) [C@@H]3CCCN3C (=O) C (C) (C) NC (=O) C
Molecular Formula
C92H150N22O25
Molecular Weight
1,964.31 g/mol
Controlled
No

Chemical Information

Alamethicin

A cyclic nonadecapeptide antibiotic that can act as an ionophore and is produced by strains of Trichoderma viride. (From Singleton & Sainsbury, Dictionary of Microbiology and Molecular Biology, 2d ed)

CAS Number27061-78-5
PubChem CID76958618
IUPAC Name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC92H150N22O25
Molecular Weight1964.3
XLogP-1.8
Topological Polar Surface Area708
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count25
Rotatable Bond Count53
Heavy Atom Count139
Formal Charge0
Complexity4520
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@](C)(CCC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C
InChI
InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-91(23,24)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-88(17,18)80(135)97-51(8)68(123)102-57(36-38-64(120)121)71(126)112-92(25,40-39-62(94)118)82(137)99-55(46-115)44-54-31-27-26-28-32-54)100-63(119)45-95-77(132)85(11,12)110-76(131)66(49(5)6)104-81(136)89(19,20)107-70(125)56(35-37-61(93)117)101-67(122)50(7)96-78(133)86(13,14)106-69(124)52(9)98-79(134)87(15,16)109-74(129)60-34-30-42-114(60)83(138)90(21,22)105-53(10)116/h26-28,31-32,47-52,55-60,65-66,115H,29-30,33-46H2,1-25H3,(H2,93,117)(H2,94,118)(H,95,132)(H,96,133)(H,97,135)(H,98,134)(H,99,137)(H,100,119)(H,101,122)(H,102,123)(H,103,128)(H,104,136)(H,105,116)(H,106,124)(H,107,125)(H,108,127)(H,109,129)(H,110,131)(H,111,130)(H,112,126)(H,120,121)/t50-,51-,52-,55-,56-,57-,58+,59-,60-,65-,66-,92-/m0/s1
InChIKey
NRRXBXXRKXUIFD-ZTEFGAJGSA-N
Chemical Structure
2D Structure
2D structure of Alamethicin
CAS: 27061-78-5
CID: 76958618
Formula: C92H150N22O25
MW: 1964.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1964.3
XLogP3-1.8
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count25
Rotatable Bond Count53
Exact Mass1963.11424836
Monoisotopic Mass1963.11424836
Topological Polar Surface Area708 Ų
Heavy Atom Count139
Formal Charge0
Complexity4520
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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