(1S,2R,5S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11,13-trien-5-yl acetate

• ChemBase ID: 209269
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: [C@@]12(C(=CC=C1C(=O)C)[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC=C2C(=O)C)C)C1)C
• InChI: InChI=1S/C23H30O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7-8,17-18,21H,6,9-13H2,1-4H3/t17-,18-,21-,22-,23+/m0/s1
• InChIKey: QLMXZKMIBONXSF-KCRBMJMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11,13-trien-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11,13-trien-5-yl acetate

Database IDs

• PubChem SID: 164265179
• PubChem CID: 7470997

CALCULATED PROPERTIES

• Acid pKa: 19.514023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.467292
• LogD (pH = 7.4): 3.467292
• Log P: 3.467292
• Molar Refractivity: 104.6341 cm^3
• Polarizability: 40.289345 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds