(2S,15S)-14-{[(E)-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]amino]methyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 195019
• Molecular Formular: C28H40BrNO3
• Molecular Mass: 518.5261
• Monoisotopic Mass: 517.21915615
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(C/N=C/c1c(c(cc(c1)Br)OC)O)O)C
• Canonical SMILES: COc1cc(Br)cc(c1O)/C=N/CC1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C28H40BrNO3/c1-26-11-5-4-6-19(26)7-8-21-22(26)9-12-27(2)23(21)10-13-28(27,32)17-30-16-18-14-20(29)15-24(33-3)25(18)31/h14-16,19,21-23,31-32H,4-13,17H2,1-3H3/b30-16+/t19?,21?,22?,23?,26-,27-,28?/m0/s1
• InChIKey: TVDJZFBATLLPAM-LSHJLXJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-14-{[(E)-[(5-bromo-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)-[(5-bromo-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: 164250929
• PubChem CID: 16398474

CALCULATED PROPERTIES

• Acid pKa: 8.961343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.4014635
• LogD (pH = 7.4): 6.557884
• Log P: 6.572321
• Molar Refractivity: 136.545 cm^3
• Polarizability: 53.244938 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