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SPR741

CAT: 0926-EXB33052-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-EXB33052-03Size:50 mg
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CAS Number
1179330-52-9
Smiles
C1=CC2=NC=CN=C2C=C1OCC (=O) O
Molecular Formula
C44H73N13O13
Molecular Weight
992.1 g/mol
Controlled
No

Chemical Information

Spr-741

a novel agent with structural similarity to polymyxins that is capable of potentiating the activities of various classes of antibiotics

CAS Number1179330-52-9
PubChem CID53323381
IUPAC Name(2S,3R)-2-acetamido-3-hydroxy-N-[(2R)-3-hydroxy-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]propan-2-yl]butanamide
Molecular FormulaC44H73N13O13
Molecular Weight992.1
XLogP-4.1
Topological Polar Surface Area430
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count70
Formal Charge0
Complexity1790
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](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)O
InChI
InChI=1S/C44H73N13O13/c1-22(2)19-31-40(66)52-27(11-15-45)36(62)51-29(13-17-47)39(65)57-34(23(3)59)43(69)48-18-14-30(53-42(68)33(21-58)56-44(70)35(24(4)60)49-25(5)61)38(64)50-28(12-16-46)37(63)55-32(41(67)54-31)20-26-9-7-6-8-10-26/h6-10,22-24,27-35,58-60H,11-21,45-47H2,1-5H3,(H,48,69)(H,49,61)(H,50,64)(H,51,62)(H,52,66)(H,53,68)(H,54,67)(H,55,63)(H,56,70)(H,57,65)/t23-,24-,27+,28+,29+,30+,31+,32-,33-,34+,35+/m1/s1
InChIKey
JBFNEVNUGGFPBQ-DDMCRLCFSA-N
Chemical Structure
2D Structure
2D structure of Spr-741
CAS: 1179330-52-9
CID: 53323381
Formula: C44H73N13O13
MW: 992.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight992.1
XLogP3-4.1
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass991.54507943
Monoisotopic Mass991.54507943
Topological Polar Surface Area430 Ų
Heavy Atom Count70
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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