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Fredericamycin A

CAT: 0013-GTR19256233-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256233-01Size:10 mg
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Description
Fredericamycin A exhibits activity against gram-positive bacteria and fungi, demonstrating potent antitumor effects both in vivo and in vitro.
CAS Number
80455-68-1
Field of Research
Infectious Disease & Virology
Smiles
O=C1[C@@]2 (C=3C (CC2) =CC4=C (C3O) C (=O) NC (/C=C/C=C/C) =C4) C (=O) C=5C1=C (O) C6=C (C5O) C (=O) C=C (OC) C6=O
Molecular Formula
C30H21NO9
Molecular Weight
539.489
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fredericamycin A

Fredericamycin A is a member of isoquinolines.

CAS Number80455-68-1
PubChem CID135427349
IUPAC Name(8S)-1',3',9-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,4',5',8',9'-pentone
Molecular FormulaC30H21NO9
Molecular Weight539.5
XLogP3.9
Topological Polar Surface Area167
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count40
Formal Charge0
Complexity1550
SMILES
C/C=C/C=C/C1=CC2=CC3=C(C(=C2C(=O)N1)O)[C@@]4(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=O)C=C(C6=O)OC)O
InChI
InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,36-38H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1
InChIKey
NJLAGDPRCAPJIF-MHSJTTIKSA-N
Chemical Structure
2D Structure
2D structure of Fredericamycin A
CAS: 80455-68-1
CID: 135427349
Formula: C30H21NO9
MW: 539.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.5
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass539.12163125
Monoisotopic Mass539.12163125
Topological Polar Surface Area167 Ų
Heavy Atom Count40
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN10105-01Fredericamycin A

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