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TP-6076

CAT: 0931-T70429-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T70429-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1575495-01-0
Target
Others
Related Pathways
Others
Bioactivity
TP-6076 is a fluorocycline antibiotic, inhibiting bacterial protein synthesis, exhibiting great antimicrobial activity against carbapenem-resistant A. baumannii.
Smiles
O[C@]12[C@]([C@H](N(CC)CC)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(C(F)(F)F)C(=CC4O)[C@@H]5CCCN5)[H])[H]
Molecular Formula
C28H32F3N3O7
Molecular Weight
579.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CAS Number1575495-01-0
PubChem CID162423126
IUPAC Name(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC28H32F3N3O7
Molecular Weight579.6
XLogP2.7
Topological Polar Surface Area173
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity1200
SMILES
CCN(CC)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)[C@@H]5CCCN5)C(F)(F)F
InChI
InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35-36,39,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1
InChIKey
SRAXMTXWTUABCM-DOYYSQEVSA-N
Chemical Structure
2D Structure
2D structure of (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CAS: 1575495-01-0
CID: 162423126
Formula: C28H32F3N3O7
MW: 579.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.6
XLogP32.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass579.21923485
Monoisotopic Mass579.21923485
Topological Polar Surface Area173 Ų
Heavy Atom Count41
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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