potassium (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylate

• ChemBase ID: 102129
• Molecular Formular: C19H21KO6
• Molecular Mass: 384.46474
• Monoisotopic Mass: 384.09752007
• SMILES: [K+].C[C@@]12[C@H]3[C@H](C(=O)[O-])[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
• Canonical SMILES: [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O.[K+]
• InChI: InChI=1S/C19H22O6.K/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);/q;+1/p-1/t10-,11+,12-,13-,16-,17+,18+,19-;/m1./s1
• InChIKey: BGJIAUDTIACQSC-GLDAWBHVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylate
• IUPAC Traditional name: potassium gibberellin A3(1-)
• Synonyms: GIBBERELLIC ACID POTASSIUM SALT; GIBBERELLIC ACID POTASSIUM SALT, 10%

Database IDs

• CAS Number: 125-67-7
• EC Number: 204-749-6
• PubChem SID: 162088635
• PubChem CID: 71299661

CALCULATED PROPERTIES

• Acid pKa: 4.163467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0024102
• LogD (pH = 7.4): -2.7070677
• Log P: 0.3509133
• Molar Refractivity: 97.2526 cm^3
• Polarizability: 34.09692 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LY9000000

DETAILS

MP Biomedicals - 02100282

Potassium Salt 10%
Plant growth hormone

MP Biomedicals - 02100288

Potassium Salt 75%
Plant growth hormone