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Acremolactone A

CAT: 0013-GTR19255902-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255902-01Size:50 mg
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Description
Acremolactone A is a herbicidal epoxy dihydropyranyl γ-lactone.
CAS Number
191163-92-5
Field of Research
Infectious Disease & Virology
Smiles
C[C@]12[C@] ([C@]34[C@] (O3) ([C@]5 (C (=CO4) [C@]6 ([C@@] (C) ([C@@H] (O) C5) OC (=O) [C@@]6 ([C@@H] (/C (=C/CCC) /C) O) [H]) [H]) [H]) [H]) (O1) [C@@H] (O) C=CC2
Molecular Formula
C26H34O8
Molecular Weight
474.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,6S,7S,9R,10R,12R)-7-hydroxy-3-[(E,1S)-1-hydroxy-2-methylhex-2-enyl]-12-[(1R,2S,6S)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.02,6.010,12]tetradec-1(14)-en-4-one
CAS Number191163-92-5
PubChem CID163020244
IUPAC Name(2S,3S,6S,7S,9R,10R,12R)-7-hydroxy-3-[(E,1S)-1-hydroxy-2-methylhex-2-enyl]-12-[(1R,2S,6S)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.02,6.010,12]tetradec-1(14)-en-4-one
Molecular FormulaC26H34O8
Molecular Weight474.5
XLogP1.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity1020
SMILES
CCC/C=C(\C)/[C@H]([C@@H]1[C@H]2C3=CO[C@]4([C@@H]([C@@H]3C[C@@H]([C@]2(OC1=O)C)O)O4)[C@@]56[C@H](C=CC[C@@]5(O6)C)O)O
InChI
InChI=1S/C26H34O8/c1-5-6-8-13(2)20(29)18-19-15-12-31-26(25-16(27)9-7-10-23(25,3)34-25)21(32-26)14(15)11-17(28)24(19,4)33-22(18)30/h7-9,12,14,16-21,27-29H,5-6,10-11H2,1-4H3/b13-8+/t14-,16+,17+,18+,19-,20-,21-,23+,24-,25-,26+/m1/s1
InChIKey
AIDBYRCMBCUHKZ-LPEYKFRUSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,6S,7S,9R,10R,12R)-7-hydroxy-3-[(E,1S)-1-hydroxy-2-methylhex-2-enyl]-12-[(1R,2S,6S)-2-hydroxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-6-methyl-5,11,13-trioxatetracyclo[7.5.0.02,6.010,12]tetradec-1(14)-en-4-one
CAS: 191163-92-5
CID: 163020244
Formula: C26H34O8
MW: 474.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.5
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass474.22536804
Monoisotopic Mass474.22536804
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN10781-01Acremolactone A

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