(1S,2S,5S,7R,10R,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-5-yl acetate

• ChemBase ID: 194985
• Molecular Formular: C25H32O4
• Molecular Mass: 396.51918
• Monoisotopic Mass: 396.2300595
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)[C@H]1[C@@H]([C@@]3([C@@H](C[C@@H](OC(=O)C)CC3)CC1)C)CC2)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C25H32O4/c1-15(26)29-18-8-10-24(2)17(13-18)4-5-19-21-7-6-20(16-12-23(27)28-14-16)25(21,3)11-9-22(19)24/h6-7,12,17-19,22H,4-5,8-11,13-14H2,1-3H3/t17-,18+,19+,22+,24+,25-/m1/s1
• InChIKey: SVPNYAGEEKDKCQ-UCERBGRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7R,10R,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-yl acetate
• IUPAC Traditional name: (1S,2S,5S,7R,10R,15S)-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-yl acetate

Database IDs

• PubChem SID: 164250895
• PubChem CID: 11874818

CALCULATED PROPERTIES

• Acid pKa: 7.234026
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.770737
• LogD (pH = 7.4): 3.387499
• Log P: 3.778667
• Molar Refractivity: 113.041 cm^3
• Polarizability: 43.93466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds