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A 83016A

CAT: 0931-T26454-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26454-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142383-42-4
Target
Others, Antibacterial, Antibiotic
Related Pathways
Others, Microbiology/Virology
Bioactivity
A 83016A is a kinamycin-type antibiotic.
Smiles
CC(C)C(=O)OC1C(OC(C)=O)c2c(C(OC(=O)C(C)C)C1(C)O)n(C#N)c1c2C(=O)c2cccc(O)c2C1=O
Molecular Formula
C28H28N2O10
Molecular Weight
552.536
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 83016A

a kinamycin-type antibiotic; from an unidentified actinomycete designated A83016; structure given in first source

CAS Number142383-42-4
PubChem CID132424
IUPAC Name[(1S,2R,3S,4R)-1-acetyloxy-5-cyano-3,7-dihydroxy-3-methyl-4-(2-methylpropanoyloxy)-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazol-2-yl] 2-methylpropanoate
Molecular FormulaC28H28N2O10
Molecular Weight552.5
XLogP3.2
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity1140
SMILES
CC(C)C(=O)O[C@@H]1[C@H](C2=C([C@H]([C@]1(C)O)OC(=O)C(C)C)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)OC(=O)C
InChI
InChI=1S/C28H28N2O10/c1-11(2)26(35)39-24-20-18(23(38-13(5)31)25(28(24,6)37)40-27(36)12(3)4)17-19(30(20)10-29)22(34)16-14(21(17)33)8-7-9-15(16)32/h7-9,11-12,23-25,32,37H,1-6H3/t23-,24+,25+,28-/m0/s1
InChIKey
UOYACWUCXHEGPZ-FQJHJXCSSA-N
Chemical Structure
2D Structure
2D structure of A 83016A
CAS: 142383-42-4
CID: 132424
Formula: C28H28N2O10
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass552.17439509
Monoisotopic Mass552.17439509
Topological Polar Surface Area182 Ų
Heavy Atom Count40
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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