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

• ChemBase ID: 208387
• Molecular Formular: C25H40O3
• Molecular Mass: 388.5833
• Monoisotopic Mass: 388.29774514
• 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)CCCCC)CC2)C
• Canonical SMILES: CCCCCC(=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/C25H40O3/c1-4-5-6-7-23(27)28-18-12-14-24(2)17(16-18)8-9-19-20-10-11-22(26)25(20,3)15-13-21(19)24/h17-21H,4-16H2,1-3H3/t17-,18-,19-,20-,21-,24-,25-/m0/s1
• InChIKey: SMYVCRCXPSLNDH-YMKPZFJOSA-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 hexanoate
• 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 hexanoate

Database IDs

• PubChem SID: 164264297
• PubChem CID: 11876284

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.242652
• LogD (pH = 7.4): 6.242652
• Log P: 6.242652
• Molar Refractivity: 111.3903 cm^3
• Polarizability: 44.695515 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds