(2S,5R,7S,14R,15S)-5-azido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 185985
• Molecular Formular: C26H37N3O3S
• Molecular Mass: 471.65528
• Monoisotopic Mass: 471.25556306
• SMILES: S(=O)(=O)(O[C@H]1[C@@]2(C(C3C([C@@]4([C@@H](CC3)C[C@H](N=[N+]=[N-])CC4)C)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC[C@H]2OS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C26H37N3O3S/c1-17-4-7-20(8-5-17)33(30,31)32-24-11-10-22-21-9-6-18-16-19(28-29-27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-24H,6,9-16H2,1-3H3/t18-,19+,21?,22?,23?,24+,25-,26-/m0/s1
• InChIKey: UDEIYWGLDYMJJT-MOBDHUIESA-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-yl 4-methylbenzene-1-sulfonate
• 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-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164241895
• PubChem CID: 16396434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4741673
• LogD (pH = 7.4): 6.4741673
• Log P: 6.588213
• Molar Refractivity: 128.8664 cm^3
• Polarizability: 51.252193 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds