4-bromo-2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol

• ChemBase ID: 209532
• Molecular Formular: C26H36BrNO
• Molecular Mass: 458.47414
• Monoisotopic Mass: 457.19802678
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(CC3)CCCC4)C)CC1)CCC2/N=C/c1c(ccc(c1)Br)O)C
• Canonical SMILES: Brc1ccc(c(c1)/C=N/C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)O
• InChI: InChI=1S/C26H36BrNO/c1-25-13-4-3-5-18(25)6-8-20-21-9-11-24(26(21,2)14-12-22(20)25)28-16-17-15-19(27)7-10-23(17)29/h7,10,15-16,18,20-22,24,29H,3-6,8-9,11-14H2,1-2H3/b28-16+/t18?,20-,21-,22-,24?,25-,26-/m0/s1
• InChIKey: HRXCHYCHNSDAKH-COPUGGHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carboximidoyl]phenol
• IUPAC Traditional name: 4-bromo-2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carboximidoyl]phenol

Database IDs

• PubChem SID: 164265442
• PubChem CID: 16402827

CALCULATED PROPERTIES

• Acid pKa: 8.458618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0046954
• LogD (pH = 7.4): 7.446795
• Log P: 7.4963255
• Molar Refractivity: 123.8999 cm^3
• Polarizability: 48.227943 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds