(2R,13R,14S,15S)-13-ethyl-2,15-dimethyl-14-propanoyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 192285
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)C[C@H]([C@@H]1C(=O)CC)CC)C
• Canonical SMILES: CC[C@@H]1CC2[C@]([C@H]1C(=O)CC)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C26H40O3/c1-6-17-14-22-20-9-8-18-15-19(29-16(3)27)10-12-25(18,4)21(20)11-13-26(22,5)24(17)23(28)7-2/h8,17,19-22,24H,6-7,9-15H2,1-5H3/t17-,19?,20?,21?,22?,24-,25+,26+/m1/s1
• InChIKey: XFFDYWGJZFMHBB-CMFJLYHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,14S,15S)-13-ethyl-2,15-dimethyl-14-propanoyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,13R,14S,15S)-13-ethyl-2,15-dimethyl-14-propanoyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164248195
• PubChem CID: 16397819

CALCULATED PROPERTIES

• Acid pKa: 19.947868
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4546075
• LogD (pH = 7.4): 5.4546075
• Log P: 5.4546075
• Molar Refractivity: 116.6847 cm^3
• Polarizability: 46.298428 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds