(2S,14R,15S)-14-{[(Z)-[(2-hydroxy-5-nitrophenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 182655
• Molecular Formular: C27H38N2O4
• Molecular Mass: 454.60162
• Monoisotopic Mass: 454.28315771
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CC[C@@]1(C/N=C\c1cc([N+](=O)[O-])ccc1O)O)C
• Canonical SMILES: Oc1ccc(cc1/C=N\C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2)[N+](=O)[O-]
• InChI: InChI=1S/C27H38N2O4/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-28-16-18-15-20(29(32)33)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b28-16-/t19?,21?,22?,23?,25-,26-,27-/m0/s1
• InChIKey: COCUESNLFPKATM-RMZSEDJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238565
• PubChem CID: 71753091

CALCULATED PROPERTIES

• Acid pKa: 6.529321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.665472
• LogD (pH = 7.4): 4.943558
• Log P: 5.6883564
• Molar Refractivity: 129.7837 cm^3
• Polarizability: 49.887325 Å^3
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds