(2S,15S)-14-{[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 195009
• Molecular Formular: C28H41NO3
• Molecular Mass: 439.63004
• Monoisotopic Mass: 439.30864418
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(c(OC)ccc1)O)O)C
• Canonical SMILES: COc1cccc(c1O)/C=N/CC1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C28H41NO3/c1-26-14-5-4-8-20(26)10-11-21-22(26)12-15-27(2)23(21)13-16-28(27,31)18-29-17-19-7-6-9-24(32-3)25(19)30/h6-7,9,17,20-23,30-31H,4-5,8,10-16,18H2,1-3H3/b29-17+/t20?,21?,22?,23?,26-,27-,28?/m0/s1
• InChIKey: PFLCXOYUUHWAGR-AYXYEMTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-14-{[(E)-[(2-hydroxy-3-methoxyphenyl)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)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164250919
• PubChem CID: 16398472

CALCULATED PROPERTIES

• Acid pKa: 9.392487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4170413
• LogD (pH = 7.4): 5.7912807
• Log P: 5.8035684
• Molar Refractivity: 128.9222 cm^3
• Polarizability: 50.551685 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds