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Aerocavin

CAT: 0931-TN9142-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9142-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113702-00-4
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Aerocavin is an antibiotic (antibiotic) that exhibits activity against both Gram-positive and Gram-negative bacteria in vitro [in vitro].
Smiles
O=C1OC(CC(O)CC(=CCC=CCC(=C1)CC(=O)O)C)CC(O)CCCCCCCCC
Molecular Formula
C27H44O6
Molecular Weight
464.635
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aerocavin

structure given in first source; isolated from Chromobacterium violaceum

CAS Number113702-00-4
PubChem CID6444215
IUPAC Name2-[(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
Molecular FormulaC27H44O6
Molecular Weight464.6
XLogP5.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity664
SMILES
CCCCCCCCC[C@H](C[C@H]1C[C@@H](C/C(=C\C/C=C\C/C(=C\C(=O)O1)/CC(=O)O)/C)O)O
InChI
InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/b11-9-,21-13-,22-18+/t23-,24-,25+/m1/s1
InChIKey
OJPUZRWFAWDJHP-DSACNGRVSA-N
Chemical Structure
2D Structure
2D structure of Aerocavin
CAS: 113702-00-4
CID: 6444215
Formula: C27H44O6
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass464.31378912
Monoisotopic Mass464.31378912
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N13883Aerocavin

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