(2S,5R,7S,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 206198
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: [C@]12(C3[C@H](C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@H](OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15+,16-,17?,18?,20-,21-/m0/s1
• InChIKey: FDCINQSOYQUNKB-PXRYDQMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2S,5R,7S,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164262108
• PubChem CID: 16401548

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.20841
• LogD (pH = 7.4): 4.20841
• Log P: 4.20841
• Molar Refractivity: 92.9604 cm^3
• Polarizability: 37.32811 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds