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Dactylocycline E

CAT: 0931-T31184-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T31184-01Size:100 mg
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CAS Number
146064-01-9
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Dactylocyclines are novel tetracycline derivatives produced by Dactylosporangium SP. The fermentation of Dactylosporangium sp. (ATCC 53693) produced a mixture of tetracycline derivatives, from which several related tetracycline glycosides, known as rings, were isolated and their structures determined.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

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HY-126576Dactylocycline A
MBS5773718Dactylocycline B
GTR19223649-01Dactylocycline E
GTR19200394-01Dactylocycline D

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