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Gibberellic Acid Methyl Ester Acetate

CAT: 0572-TRC-G377550-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G377550-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55732-63-3
Synonyms
2-(Acetyloxy)-4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl Ester, (1alpha,2beta,4aalpha,4bbeta,10beta)-gibb-3-ene-1,10-dicarboxylic Acid
Hazard Statement
No Data Available
Smiles
COC(=O)[C@H]1[C@@H]2[C@@]3(C)[C@@H](OC(=O)C)C=C[C@@]2(OC3=O)[C@@H]4CC[C@]5(O)C[C@]14CC5=C
Molecular Formula
C22H26O7
Molecular Weight
402.44
Shipping Conditions
Room Temperature

Chemical Information

Gibberellic Acid Methyl Ester Acetate
CAS Number55732-63-3
PubChem CID15625005
IUPAC Namemethyl (1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
Molecular FormulaC22H26O7
Molecular Weight402.4
XLogP1.1
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity892
SMILES
CC(=O)O[C@H]1C=C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]1(C(=O)O3)C)C(=O)OC)O
InChI
InChI=1S/C22H26O7/c1-11-9-20-10-21(11,26)7-5-13(20)22-8-6-14(28-12(2)23)19(3,18(25)29-22)16(22)15(20)17(24)27-4/h6,8,13-16,26H,1,5,7,9-10H2,2-4H3/t13-,14+,15-,16-,19-,20+,21+,22-/m1/s1
InChIKey
LYXOICOQTBVFJY-AXKFECAUSA-N
Chemical Structure
2D Structure
2D structure of Gibberellic Acid Methyl Ester Acetate
CAS: 55732-63-3
CID: 15625005
Formula: C22H26O7
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass402.16785316
Monoisotopic Mass402.16785316
Topological Polar Surface Area99.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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