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Dactylocycline E

CAT: 0013-GTR19223649-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223649-02Size:500 mg
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Description
Dactylocyclines are tetracycline glycosides derived from Dactylosporangium sp. fermentation. These novel compounds are useful for research in antibiotic discovery, serving as tools for in vitro studies against resistant bacterial strains.
CAS Number
146064-01-9
Field of Research
Infectious Disease & Virology
Smiles
COC1C (C) OC (CC1 (C) O) OC1 (C) C2CC3 (O) C (N (C) C) C (O) =C (C (N) =O) C (=O) C3 (O) C (O) =C2C (=O) c2c (O) cc (OC) c (Cl) c12 |c:35, t:24|
Molecular Formula
C31H39ClN2O13
Molecular Weight
683.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dactylocycline E
CAS Number146064-01-9
PubChem CID54695543
IUPAC Name7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-(4-hydroxy-5-methoxy-4,6-dimethyloxan-2-yl)oxy-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide
Molecular FormulaC31H39ClN2O13
Molecular Weight683.1
XLogP0.4
Topological Polar Surface Area239
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1420
SMILES
CC1C(C(CC(O1)OC2(C3CC4(C(C(=O)C(=C(C4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)O)OC
InChI
InChI=1S/C31H39ClN2O13/c1-11-26(45-7)28(2,41)10-15(46-11)47-29(3)12-9-30(42)23(34(4)5)22(37)18(27(33)40)25(39)31(30,43)24(38)16(12)21(36)17-13(35)8-14(44-6)20(32)19(17)29/h8,11-12,15,23,26,35-36,39,41-43H,9-10H2,1-7H3,(H2,33,40)
InChIKey
AJNKOLPCDAVKFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dactylocycline E
CAS: 146064-01-9
CID: 54695543
Formula: C31H39ClN2O13
MW: 683.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.1
XLogP30.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass682.2140670
Monoisotopic Mass682.2140670
Topological Polar Surface Area239 Ų
Heavy Atom Count47
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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