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Alatolin

CAT: 0013-GTR19229097-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229097-02Size:2 mg
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Description
Alatolin (CAS 60389-86-8) is a research chemical employed in life science studies. It serves as a useful tool compound for in vitro biochemical assays and has been utilized in research exploring microbial interactions and natural product biosynthesis.
CAS Number
60389-86-8
Smiles
C[C@@H]1C[C@H] (OC (=O) c2ccccc2) [C@H] (OC (=O) c2ccccc2) [C@@]2 (COC (C) =O) [C@H] (OC (C) =O) [C@H] (OC (=O) c3ccccc3) [C@@H]3[C@@H] (OC (C) =O) [C@]12OC3 (C) C
Molecular Formula
C42H44O13
Molecular Weight
756.801
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Alatolin
CAS Number60389-86-8
PubChem CID57509354
IUPAC Name[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
Molecular FormulaC42H44O13
Molecular Weight756.8
XLogP6.1
Topological Polar Surface Area167
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Heavy Atom Count55
Formal Charge0
Complexity1460
SMILES
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C42H44O13/c1-24-22-31(52-37(46)28-16-10-7-11-17-28)34(54-39(48)30-20-14-9-15-21-30)41(23-49-25(2)43)36(51-27(4)45)33(53-38(47)29-18-12-8-13-19-29)32-35(50-26(3)44)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33-,34+,35-,36-,41+,42-/m1/s1
InChIKey
MGHSCXCFVZJHPT-SHPXBDENSA-N
Chemical Structure
2D Structure
2D structure of Alatolin
CAS: 60389-86-8
CID: 57509354
Formula: C42H44O13
MW: 756.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight756.8
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Exact Mass756.27819145
Monoisotopic Mass756.27819145
Topological Polar Surface Area167 Ų
Heavy Atom Count55
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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