(2S,14S,15S)-14-(aziridin-1-ylmethyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 185176
• Molecular Formular: C22H37NO
• Molecular Mass: 331.53528
• Monoisotopic Mass: 331.28751481
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CC[C@]1(CN1CC1)O)C
• Canonical SMILES: C[C@]12CCCCC1CCC1C2CC[C@]2(C1CC[C@@]2(O)CN1CC1)C
• InChI: InChI=1S/C22H37NO/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,24)15-23-13-14-23/h16-19,24H,3-15H2,1-2H3/t16?,17?,18?,19?,20-,21-,22+/m0/s1
• InChIKey: YAZNTOPQJPATQT-WZIGSZMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,14S,15S)-14-(aziridin-1-ylmethyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (2S,14S,15S)-14-(aziridin-1-ylmethyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164241086
• PubChem CID: 5291375

CALCULATED PROPERTIES

• Acid pKa: 13.992128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8998322
• LogD (pH = 7.4): 4.2294693
• Log P: 4.361364
• Molar Refractivity: 98.9014 cm^3
• Polarizability: 39.76866 Å^3
• Polar Surface Area: 23.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds