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Bacitracin F

CAT: 1299-RM-B030306-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B030306-01Size:10 mg
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CAS Number
22601-63-4
Synonyms
N-[[2-[ (2S) -2-Methyl-1-oxobutyl]-4-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-α-aspartyl-L-asparagine (10→4) -Lactam
Molecular Formula
C66H98N16O17S
Molecular Weight
1419.65
Target Alternative Name
Bacitracin
Product Name Synonym
N-[[2-[ (2S) -2-Methyl-1-oxobutyl]-4-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-α-aspartyl-L-asparagine (10→4) -Lactam

Chemical Information

Bacitracin F
CAS Number22601-63-4
PubChem CID121232955
IUPAC Name(4R)-5-[[(2R,3R)-1-[[(3S,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2R)-4-methyl-2-[[2-[(2R)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC66H98N16O17S
Molecular Weight1419.6
XLogP-0.5
Topological Polar Surface Area551
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count31
Heavy Atom Count100
Formal Charge0
Complexity2830
SMILES
CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)C2=CSC(=N2)C(=O)[C@H](C)CC)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
InChI
InChI=1S/C66H98N16O17S/c1-9-35(6)52(82-58(92)42(22-23-50(84)85)73-59(93)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)74-40-20-15-16-25-70-55(89)46(29-49(68)83)77-62(96)47(30-51(86)87)78-61(95)45(28-39-31-69-33-71-39)76-60(94)44(27-38-18-13-12-14-19-38)79-65(99)53(36(7)10-2)81-57(91)41(21-17-24-67)72-56(40)90/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,89)(H,72,90)(H,73,93)(H,74,98)(H,75,97)(H,76,94)(H,77,96)(H,78,95)(H,79,99)(H,81,91)(H,82,92)(H,84,85)(H,86,87)/t35-,36-,37-,40-,41-,42-,43-,44-,45-,46+,47?,52-,53-/m1/s1
InChIKey
FCLQHQCOKGKLHR-PPPWKGACSA-N
Chemical Structure
2D Structure
2D structure of Bacitracin F
CAS: 22601-63-4
CID: 121232955
Formula: C66H98N16O17S
MW: 1419.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1419.6
XLogP3-0.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count31
Exact Mass1418.70165689
Monoisotopic Mass1418.70165689
Topological Polar Surface Area551 Ų
Heavy Atom Count100
Formal Charge0
Complexity2830
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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