(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

• ChemBase ID: 132893
• Molecular Formular: C22H34O6
• Molecular Mass: 394.50176
• Monoisotopic Mass: 394.23553881
• SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@H]2[C@@]1(O[C@@](CC2=O)(C)C=C)C)C)O
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O
• InChI: InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1
• InChIKey: SUZLHDUTVMZSEV-WESICCPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
• IUPAC Traditional name: 9-deoxyforskolin
• Synonyms: 7β-Acetoxy-1α,6β-dihydroxy-8,13-epoxy-labd-14-en-11-one; 9-Deoxyforskolin from Coleus forskohlii

Database IDs

• CAS Number: 84048-28-2
• MDL Number: MFCD00133016
• PubChem SID: 162227170; 24893893
• PubChem CID: 13471717

CALCULATED PROPERTIES

• Acid pKa: 13.660031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9476333
• LogD (pH = 7.4): 1.947633
• Log P: 1.9476333
• Molar Refractivity: 103.2221 cm^3
• Polarizability: 41.627754 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38-40
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%