(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 210693
• Molecular Formular: C20H35NO
• Molecular Mass: 305.498
• Monoisotopic Mass: 305.27186475
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)(C(CC4)NC)C)CC[C@H]1C[C@H](CC2)O)C
• Canonical SMILES: CNC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O
• InChI: InChI=1S/C20H35NO/c1-19-10-8-14(22)12-13(19)4-5-15-16-6-7-18(21-3)20(16,2)11-9-17(15)19/h13-18,21-22H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18?,19-,20-/m0/s1
• InChIKey: LXUIGQVHABEBDW-ZEOKBRMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol

Database IDs

• PubChem SID: 164266603
• PubChem CID: 16403440

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.29220986
• LogD (pH = 7.4): 0.5611101
• Log P: 3.5294554
• Molar Refractivity: 91.0633 cm^3
• Polarizability: 36.81407 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds