(2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde

• ChemBase ID: 104639
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: C[C@@]12CCC3C(CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CCC1C1=CC(=O)OC1)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(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/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1
• InChIKey: ODJLBQGVINUMMR-VJHNTTCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde
• Synonyms: STROPHANTHIDIN K; 5 β,20[22]-Cardenolide-19-one-3β,5,14-triol; Cymarigenen; K-Strophanthidin; STROPHANTHIDIN

Database IDs

• CAS Number: 66-28-4
• EC Number: 200-626-6
• PubChem SID: 162091613
• PubChem CID: 5702136

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

• Storage Condition: 0°C, Desiccate
• RTECS: FH5425000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05204105

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156675

Purity: 99%
Crystalline

MP Biomedicals - 05224230

MP Biomedicals Rare Chemical collection