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Gibberellin A1 Methyl Ester

CAT: 0572-TRC-G377305-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G377305-250MGSize:250 mg
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CAS Number
4747-53-9
Hazard Statement
No Data Available
Smiles
COC(=O)[C@H]1[C@@H]2[C@@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]4CC[C@]5(O)C[C@]14CC5=C
Molecular Formula
C20 H26 O6
Molecular Weight
362.417
InChI
InChI=1S/C20H26O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1
Additionnal Information
IUPAC name: methyl (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]heptadecane-9-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

gibberellin A1 methyl ester

Gibberellin A1 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A1. It is a lactone, a methyl ester, a tertiary alcohol, a secondary alcohol, an organic heteropentacyclic compound and a gibberellin ester. It is functionally related to a gibberellin A1.

CAS Number4747-53-9
PubChem CID13390311
IUPAC Namemethyl (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]heptadecane-9-carboxylate
Molecular FormulaC20H26O6
Molecular Weight362.4
XLogP0.6
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity747
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O
InChI
InChI=1S/C20H26O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1
InChIKey
OHIXAJDQAXXFTE-QDEMZEMRSA-N
Chemical Structure
2D Structure
2D structure of gibberellin A1 methyl ester
CAS: 4747-53-9
CID: 13390311
Formula: C20H26O6
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass362.17293854
Monoisotopic Mass362.17293854
Topological Polar Surface Area93.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity747
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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451190-01Gibberellin A9 Methyl Ester
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164292Gibberellin A7 Methyl Ester
RM-G020943-01Gibberellin A4 Methyl Ester
sc-490119Gibberellin A5 Methyl Ester
AR-G02217-01Gibberellin A40 Methyl Ester
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