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Dactylocycline D

CAT: 0804-HY-126578Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-126578Size:1 Each
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Description
Dactylocycline D is an active compound.
CAS Number
146064-00-8
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/dactylocycline-d.html
Smiles
O=C(C(C(C(C(O)=C12)3O)=O)=C(O)C(N(C)C)C3(O)CC2C(OC4OC(C(C(C)(C4)NOC(C)=O)OC)C)(C)C5=C(Cl)C(OC)=CC(O)=C5C1=O)N
Molecular Formula
C33H42ClN3O14
Molecular Weight
740.15
References & Citations
[1]Dactylocyclines, novel tetracycline derivatives produced by a Dactylosporangium sp. II. Structure elucidation
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dactylocycline D
CAS Number146064-00-8
PubChem CID54693040
IUPAC Name[[6-[[9-carbamoyl-4-chloro-7-(dimethylamino)-1,6a,10,10a,12-pentahydroxy-3-methoxy-5-methyl-8,11-dioxo-6,7-dihydro-5aH-tetracen-5-yl]oxy]-3-methoxy-2,4-dimethyloxan-4-yl]amino] acetate
Molecular FormulaC33H42ClN3O14
Molecular Weight740.1
XLogP0.7
Topological Polar Surface Area257
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count51
Formal Charge0
Complexity1560
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)NOC(=O)C)OC
InChI
InChI=1S/C33H42ClN3O14/c1-12-28(48-8)30(3,36-51-13(2)38)11-17(49-12)50-31(4)14-10-32(45)25(37(5)6)24(41)20(29(35)44)27(43)33(32,46)26(42)18(14)23(40)19-15(39)9-16(47-7)22(34)21(19)31/h9,12,14,17,25,28,36,39-40,43,45-46H,10-11H2,1-8H3,(H2,35,44)
InChIKey
VFTDFPDDNYOKOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dactylocycline D
CAS: 146064-00-8
CID: 54693040
Formula: C33H42ClN3O14
MW: 740.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.1
XLogP30.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass739.2355307
Monoisotopic Mass739.2355307
Topological Polar Surface Area257 Ų
Heavy Atom Count51
Formal Charge0
Complexity1560
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

CatalogName
MBS5773717Dactylocycline A
MBS5773718Dactylocycline B
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GTR19200394-01Dactylocycline D

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