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Saframycin Mx1

CAT: 0931-TN9855-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9855-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113036-78-5
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Saframycin Mx1 exhibits activity against both Gram-positive and Gram-negative bacteria.
Smiles
CN1[C@]2([C@]3(N([C@@H](CNC([C@H](C)N)=O)C4=C(C3)C(=O)C(C)=C(OC)C4=O)[C@@H](O)[C@@]1([C@@H](OC)C=5C2=C(O)C(OC)=C(C)C5O)[H])[H])[H]
Molecular Formula
C29H38N4O9
Molecular Weight
586.633
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Saframycin Mx1

Saframycin Mx1 is an amino acid amide.

CAS Number113036-78-5
PubChem CID3036879
IUPAC Name(2S)-2-amino-N-[[(1S,2S,10R,12S,13R,14S)-12,16,19-trihydroxy-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 FormulaC29H38N4O9
Molecular Weight586.6
XLogP-0.6
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity1210
SMILES
CC1=C(C2=C([C@H]3[C@@H]4CC5=C([C@@H](N4[C@H]([C@@H]([C@H]2OC)N3C)O)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChI
InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19+,20+,27-,29-/m0/s1
InChIKey
QSLZNGPMBOCIAZ-QSNGQZDXSA-N
Chemical Structure
2D Structure
2D structure of Saframycin Mx1
CAS: 113036-78-5
CID: 3036879
Formula: C29H38N4O9
MW: 586.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.6
XLogP3-0.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass586.26387880
Monoisotopic Mass586.26387880
Topological Polar Surface Area184 Ų
Heavy Atom Count42
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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