5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 132854
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: CC12CCC3C(C1(CCC2C1=CC(=O)OC1)O)CCC1(C3(CCC(C1)O)C=O)O
• Canonical SMILES: O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3
• InChIKey: ODJLBQGVINUMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: strophanthidin
• Synonyms: 3β,5,14-Trihydroxy-19-oxo-5β,20(22)-cardenolide; Cymarigenen; K-Strophanthidin; Strophanthidin

Database IDs

• CAS Number: 66-28-4
• EC Number: 200-626-6
• MDL Number: MFCD00046266
• PubChem SID: 24899714; 162227131
• PubChem CID: 5303

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.859419
• LogD (pH = 7.4): 0.44598752
• Log P: 0.86833715
• Molar Refractivity: 105.9169 cm^3
• Polarizability: 41.95525 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FH5425000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%