(2S,5R,7S,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 4-methylpentanoate

• ChemBase ID: 206097
• Molecular Formular: C25H40O3
• Molecular Mass: 388.5833
• Monoisotopic Mass: 388.29774514
• SMILES: [C@]12(C3[C@H](C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@H](OC(=O)CCC(C)C)CC2)C
• Canonical SMILES: CC(CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CCC2=O)C)C)C
• InChI: InChI=1S/C25H40O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h16-21H,5-15H2,1-4H3/t17-,18+,19-,20?,21?,24-,25-/m0/s1
• InChIKey: IOEZMRYFCFCRIR-YAYIEYDWSA-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 4-methylpentanoate
• 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 4-methylpentanoate

Database IDs

• PubChem SID: 164262007
• PubChem CID: 16401523

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.085102
• LogD (pH = 7.4): 6.085102
• Log P: 6.085102
• Molar Refractivity: 111.3379 cm^3
• Polarizability: 44.695515 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds