(2S,7S,15S)-2,15-dimethyl-14-oxo-13-(piperidin-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 189655
• Molecular Formular: C26H41NO3
• Molecular Mass: 415.60864
• Monoisotopic Mass: 415.30864418
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)CC(C1=O)N1CCCCC1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC(C2=O)N1CCCCC1)C)C
• InChI: InChI=1S/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: QZQARKHEFRUGSK-LNSPLOPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-2,15-dimethyl-14-oxo-13-(piperidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2S,7S,15S)-2,15-dimethyl-14-oxo-13-(piperidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164245565
• PubChem CID: 16397345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1013427
• LogD (pH = 7.4): 3.8659158
• Log P: 4.8964567
• Molar Refractivity: 118.3214 cm^3
• Polarizability: 47.334652 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds