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

• ChemBase ID: 180909
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@@H](CC4)O)C)CC[C@H]1C[C@H](N=[N+]=[N-])CC2)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C19H31N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,23H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,17+,18-,19-/m0/s1
• InChIKey: ZVAWIXZNDBDOPI-NOPUBLEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236819
• PubChem CID: 16395083

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9100554
• LogD (pH = 7.4): 3.9100556
• Log P: 4.0241013
• Molar Refractivity: 90.9237 cm^3
• Polarizability: 35.682816 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds