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Saframycin Mx2

CAT: 0931-TN10450-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10450-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113036-79-6
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Saframycin Mx2 exhibits activity against both Gram-positive and Gram-negative bacteria.
Smiles
CN1[C@@]2(C=3C([C@H](OC)[C@]1(CN4[C@]2(CC5=C([C@@H]4CNC([C@H](C)N)=O)C(=O)C(OC)=C(C)C5=O)[H])[H])=C(O)C(C)=C(OC)C3O)[H]
Molecular Formula
C29H38N4O8
Molecular Weight
570.634
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Saframycin Mx2
CAS Number113036-79-6
PubChem CID101826947
IUPAC Name(2S)-2-amino-N-[[(1R,2S,10R,13R,14S)-16,19-dihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
Molecular FormulaC29H38N4O8
Molecular Weight570.6
XLogP-0.1
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1170
SMILES
CC1=C(C2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4C[C@H]([C@H]2OC)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChI
InChI=1S/C29H38N4O8/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(32(21)4)10-33(15)16(9-31-29(38)13(3)30)18(14)24(36)26(11)39-5/h13,15-17,21,28,35,37H,8-10,30H2,1-7H3,(H,31,38)/t13-,15-,16-,17+,21-,28+/m0/s1
InChIKey
UFWYPWFCNWILJC-KTHBZOPUSA-N
Chemical Structure
2D Structure
2D structure of Saframycin Mx2
CAS: 113036-79-6
CID: 101826947
Formula: C29H38N4O8
MW: 570.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.6
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass570.26896418
Monoisotopic Mass570.26896418
Topological Polar Surface Area164 Ų
Heavy Atom Count41
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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