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Saframycin E

CAT: 0931-TN10316-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10316-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
66082-31-3
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Saframycin E exhibits activity against Gram-positive bacteria and shows weaker activity against mycobacteria.
Smiles
O=C(NCC1C=2C(=O)C(OC)=C(C(=O)C2CC3N1CC4N(C)C3C5=C(O)C(OC)=C(C(O)=C5C4O)C)C)C(=O)C
Molecular Formula
C28H33N3O9
Molecular Weight
555.576
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Saframycin E

Saframycin E is a benzazocine.

CAS Number66082-31-3
PubChem CID125228
IUPAC Name2-oxo-N-[[(1R,2S,10R,13R,14S)-14,16,19-trihydroxy-7,18-dimethoxy-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 FormulaC28H33N3O9
Molecular Weight555.6
XLogP-0.3
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity1200
SMILES
CC1=C(C2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4C[C@H]([C@H]2O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChI
InChI=1S/C28H33N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,23,34-35,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16+,20-,23+/m0/s1
InChIKey
APNOKSAARSYAPV-QOTHJRBRSA-N
Chemical Structure
2D Structure
2D structure of Saframycin E
CAS: 66082-31-3
CID: 125228
Formula: C28H33N3O9
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP3-0.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass555.22167964
Monoisotopic Mass555.22167964
Topological Polar Surface Area166 Ų
Heavy Atom Count40
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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