(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl butanoate

• ChemBase ID: 207993
• Molecular Formular: C23H36O3
• Molecular Mass: 360.53014
• Monoisotopic Mass: 360.26644501
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@@H](OC(=O)CCC)CC2)C
• Canonical SMILES: CCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C23H36O3/c1-4-5-21(25)26-16-10-12-22(2)15(14-16)6-7-17-18-8-9-20(24)23(18,3)13-11-19(17)22/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,22-,23-/m0/s1
• InChIKey: ZBPQBCXWLUSWGS-BOPJXXHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl butanoate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl butanoate

Database IDs

• PubChem SID: 164263903
• PubChem CID: 11876243

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3535147
• LogD (pH = 7.4): 5.3535147
• Log P: 5.3535147
• Molar Refractivity: 102.1883 cm^3
• Polarizability: 41.01097 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds