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Gibberellic Acid Acetoxymethyl Ester

CAT: 0572-TRC-G377500-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G377500-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1373154-68-7
Synonyms
Gibberellic Acid Acetoxymethyl Ester; 4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-acetic acid, 1,2,4b,5,6,7,8,9,10,10a-decahydro-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-, (acetyloxy)methyl ester, (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
CC(=O)OCOC(=O)[C@H]1[C@@H]2[C@@]3(C)[C@@H](O)C=C[C@@]2(OC3=O)[C@@H]4CC[C@]5(O)C[C@]14CC5=C
Molecular Formula
C22 H26 O8
Molecular Weight
418.44
InChI
InChI=1S/C22H26O8/c1-11-8-20-9-21(11,27)6-4-13(20)22-7-5-14(24)19(3,18(26)30-22)16(22)15(20)17(25)29-10-28-12(2)23/h5,7,13-16,24,27H,1,4,6,8-10H2,2-3H3/t13-,14+,15-,16-,19-,20+,21+,22-/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Gibberellic acid acetoxymethyl ester
CAS Number1373154-68-7
PubChem CID124221748
IUPAC Nameacetyloxymethyl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
Molecular FormulaC22H26O8
Molecular Weight418.4
XLogP0.6
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity909
SMILES
CC(=O)OCOC(=O)[C@H]1[C@@H]2[C@]3([C@H](C=C[C@]2([C@H]4[C@@]15CC(=C)[C@@](C5)(CC4)O)OC3=O)O)C
InChI
InChI=1S/C22H26O8/c1-11-8-20-9-21(11,27)6-4-13(20)22-7-5-14(24)19(3,18(26)30-22)16(22)15(20)17(25)29-10-28-12(2)23/h5,7,13-16,24,27H,1,4,6,8-10H2,2-3H3/t13-,14+,15-,16-,19-,20+,21+,22-/m1/s1
InChIKey
IVIYFJSPDLOPEX-AXKFECAUSA-N
Chemical Structure
2D Structure
2D structure of Gibberellic acid acetoxymethyl ester
CAS: 1373154-68-7
CID: 124221748
Formula: C22H26O8
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass418.16276778
Monoisotopic Mass418.16276778
Topological Polar Surface Area119 Ų
Heavy Atom Count30
Formal Charge0
Complexity909
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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