(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 145792
• Molecular Formular: C25H36O5
• Molecular Mass: 416.55034
• Monoisotopic Mass: 416.25627425
• SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(CC[C@@H]2C1=CC(=O)OC1)O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1
• InChIKey: WJOGTCZNZPHODB-WQFRYHCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: Digitoxigenin 3-acetate; 毛地黄毒苷配基3-乙酸酯

Database IDs

• CAS Number: 808-19-5
• PubChem SID: 162239994
• PubChem CID: 10916723

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4995627
• LogD (pH = 7.4): 3.0861304
• Log P: 3.50848
• Molar Refractivity: 112.7921 cm^3
• Polarizability: 45.051403 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C25H36O5
• Classification: Rare Derivatives of Natural Compounds