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Polymyxin B nonapeptide TFA

CAT: 0926-VND17542-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VND17542-01Size:25 mg
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CAS Number
2220175-42-6
Smiles
CC (C) CC1C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NCCC (C (=O) NC (C (=O) NC (C (=O) N1) CC2=CC=CC=C2) CCN) NC (=O) C (CCN) NC (=O) C (C (C) O) N) C (C) O) CCN) CCN.C (=O) (C (F) (F) F) O.C (=O) (C (F) (F) F) O.C (=O) (C (F) (F) F) O.C (=O) (C (F) (F) F) O.C (=O) (C (F) (F) F) O
Molecular Formula
C53H79F15N14O21
Molecular Weight
1,533.3 g/mol
Controlled
No

Chemical Information

Polymyxin B nonapeptide TFA
CAS Number2220175-42-6
PubChem CID146673007
IUPAC Name(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide;pentakis(2,2,2-trifluoroacetic acid)
Molecular FormulaC53H79F15N14O21
Molecular Weight1533.3
Topological Polar Surface Area619
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count41
Rotatable Bond Count18
Heavy Atom Count103
Formal Charge0
Complexity1770
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C43H74N14O11.5C2HF3O2/c1-22(2)20-31-40(65)52-26(10-15-44)35(60)51-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(53-36(61)28(12-17-46)54-42(67)33(48)23(3)58)38(63)50-27(11-16-45)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25;5*3-2(4,5)1(6)7/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,63)(H,51,60)(H,52,65)(H,53,61)(H,54,67)(H,55,66)(H,56,62)(H,57,64);5*(H,6,7)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+;;;;;/m1...../s1
InChIKey
XEIKWJLAIULVMY-YNQICIJSSA-N
Chemical Structure
2D Structure
2D structure of Polymyxin B nonapeptide TFA
CAS: 2220175-42-6
CID: 146673007
Formula: C53H79F15N14O21
MW: 1533.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1533.3
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count41
Rotatable Bond Count18
Exact Mass1532.5304680
Monoisotopic Mass1532.5304680
Topological Polar Surface Area619 Ų
Heavy Atom Count103
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-106783-01Polymyxin B nonapeptide
TP1341L-01Polymyxin B nonapeptide acetate
A20168-5Polymyxin B nonapeptide 5mg
HY-106783R-01Polymyxin B nonapeptide (Standard)
A20168-100Polymyxin B nonapeptide 100mg
MBS3847293-01Polymyxin B nonapeptide TFA
A20168-25Polymyxin B nonapeptide 25mg
HY-106783A-01Polymyxin B nonapeptide (TFA)
A20168-50Polymyxin B nonapeptide 50mg
A20168-10Polymyxin B nonapeptide 10mg

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