2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 182914
• Molecular Formular: C25H34O5
• Molecular Mass: 414.53446
• Monoisotopic Mass: 414.24062419
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C25H34O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,8,18-21H,6-7,9-14H2,1-4H3/t18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: UGTGGLOTLSAFLH-WFLJIZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164238824
• PubChem CID: 16395562

CALCULATED PROPERTIES

• Acid pKa: 17.445919
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.496749
• LogD (pH = 7.4): 3.496749
• Log P: 3.496749
• Molar Refractivity: 114.6378 cm^3
• Polarizability: 44.986374 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds