(2S,15S)-14-{[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 195077
• Molecular Formular: C27H38BrNO2
• Molecular Mass: 488.50012
• Monoisotopic Mass: 487.20859146
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(ccc(c1)Br)O)O)C
• Canonical SMILES: Brc1ccc(c(c1)/C=N/CC1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2)O
• InChI: InChI=1S/C27H38BrNO2/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-29-16-18-15-20(28)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b29-16+/t19?,21?,22?,23?,25-,26-,27?/m0/s1
• InChIKey: NLXAIRBLZJOAOY-IRDIWGPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-14-{[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (2S,15S)-14-{[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164250987
• PubChem CID: 16398488

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.689126
• Log P: 6.7299924
• Molar Refractivity: 130.0818 cm^3
• Polarizability: 50.70596 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 8.457996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.492113

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds