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Antibiotic A 40104A

CAT: 0013-GTR19198244-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198244-01Size:25 mg
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Description
Antibiotic A 40104A is a small molecule antibiotic compound for research use. It is employed in in vitro assays to study bacterial inhibition and in vivo models for investigating antimicrobial efficacy and pharmacokinetics.
CAS Number
69659-06-9
Field of Research
Infectious Disease & Virology
Smiles
[H][C@@]12C (=O) CC[C@]11CC[C@@H] (C) [C@@]2 (C) [C@@H] (C[C@@] (C) (C=C) [C@@H] (O) [C@@H]1C) OC (=O) CO[C@@H]1OC[C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C27H42O9
Molecular Weight
510.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antibiotic A 40104A
CAS Number69659-06-9
PubChem CID118988467
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyacetate
Molecular FormulaC27H42O9
Molecular Weight510.6
XLogP2
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity877
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C
InChI
InChI=1S/C27H42O9/c1-6-25(4)11-18(36-19(30)13-35-24-21(32)20(31)17(29)12-34-24)26(5)14(2)7-9-27(15(3)23(25)33)10-8-16(28)22(26)27/h6,14-15,17-18,20-24,29,31-33H,1,7-13H2,2-5H3/t14-,15+,17-,18-,20+,21-,22+,23+,24+,25-,26+,27+/m1/s1
InChIKey
IXAUHHCDEWKMMA-KMIAPUGNSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic A 40104A
CAS: 69659-06-9
CID: 118988467
Formula: C27H42O9
MW: 510.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass510.28288291
Monoisotopic Mass510.28288291
Topological Polar Surface Area143 Ų
Heavy Atom Count36
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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