(2S,5R,7S,15R)-5-azido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-ene; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 183523
• Molecular Formular: C26H37N3O3S
• Molecular Mass: 471.65528
• Monoisotopic Mass: 471.25556306
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.[C@]12(C3C(C4[C@@](C=CC4)(CC3)C)CC[C@H]1C[C@H](N=[N+]=[N-])CC2)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.[N-]=[N+]=N[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2)C)C
• InChI: InChI=1S/C19H29N3.C7H8O3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-22-20)7-11-19(13,2)17(15)8-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,9,13-17H,4-8,10-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/t13-,14+,15?,16?,17?,18-,19-;/m0./s1
• InChIKey: VACADROYZURMKS-YOXGASISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,15R)-5-azido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-ene; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (2S,5R,7S,15R)-5-azido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-ene; toluenesulfonic acid

Database IDs

• PubChem SID: 164239433
• PubChem CID: 52993313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.778945
• LogD (pH = 7.4): 4.778945
• Log P: 4.8929906
• Molar Refractivity: 90.5248 cm^3
• Polarizability: 34.827633 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3C6H4SO3H
• Classification: Derivatives & analogs of Natural Compounds