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Polymyxin D1

CAT: 0013-GTR19255646-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255646-02Size:10 mg
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Description
Polymyxin D1 is a lipopeptide antibiotic that is more effective against Gram-negative bacteria than Gram-positive bacteria.
CAS Number
10072-50-1
Field of Research
Infectious Disease & Virology
Smiles
O=C (NC (C (=O) NC (C (=O) NC (C (=O) NC1C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NCC1) C (O) C) CCN) CCN) C (O) C) CC (C) C) CCN) CO) C (O) C) CCN) CCCCC (C) CC
Molecular Formula
C50H93N15O15
Molecular Weight
1144.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Polymyxin D1
CAS Number10072-50-1
PubChem CID76960674
IUPAC Name(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Molecular FormulaC50H93N15O15
Molecular Weight1144.4
XLogP-3.7
Topological Polar Surface Area505
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Heavy Atom Count80
Formal Charge0
Complexity2040
SMILES
CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)[C@@H](C)O)CCN)CCN)[C@@H](C)O
InChI
InChI=1S/C50H93N15O15/c1-8-26(4)11-9-10-12-37(70)56-30(13-18-51)44(74)64-40(29(7)69)50(80)62-36(24-66)47(77)59-34-17-22-55-48(78)38(27(5)67)63-45(75)33(16-21-54)58-41(71)32(15-20-53)60-49(79)39(28(6)68)65-46(76)35(23-25(2)3)61-42(72)31(14-19-52)57-43(34)73/h25-36,38-40,66-69H,8-24,51-54H2,1-7H3,(H,55,78)(H,56,70)(H,57,73)(H,58,71)(H,59,77)(H,60,79)(H,61,72)(H,62,80)(H,63,75)(H,64,74)(H,65,76)/t26-,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,38-,39-,40-/m0/s1
InChIKey
ZVVRUVGEGUZQHF-VJELORCESA-N
Chemical Structure
2D Structure
2D structure of Polymyxin D1
CAS: 10072-50-1
CID: 76960674
Formula: C50H93N15O15
MW: 1144.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1144.4
XLogP3-3.7
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Exact Mass1143.69755732
Monoisotopic Mass1143.69755732
Topological Polar Surface Area505 Ų
Heavy Atom Count80
Formal Charge0
Complexity2040
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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