(1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate

• ChemBase ID: 210605
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1OC(=O)C)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17?,18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: QXKRUGDXPWHXHL-VNUFRCGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate

Database IDs

• PubChem SID: 164266515
• PubChem CID: 16403386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6804283
• LogD (pH = 7.4): 3.6804283
• Log P: 3.6804283
• Molar Refractivity: 103.7842 cm^3
• Polarizability: 41.464947 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds