(2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 187023
• Molecular Formular: C21H37NO
• Molecular Mass: 319.52458
• Monoisotopic Mass: 319.28751481
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1N(C)C)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2N(C)C)C)C
• InChI: InChI=1S/C21H37NO/c1-20-11-9-15(23)13-14(20)5-6-16-17-7-8-19(22(3)4)21(17,2)12-10-18(16)20/h14-19,23H,5-13H2,1-4H3/t14-,15?,16?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: ZSTQCIVAAMTXKR-SIZRDHNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol

Database IDs

• PubChem SID: 164242933
• PubChem CID: 16396714

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4373765
• LogD (pH = 7.4): 1.1852474
• Log P: 3.9125035
• Molar Refractivity: 96.358 cm^3
• Polarizability: 38.65936 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds