4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 194307
• Molecular Formular: C31H40FNO5
• Molecular Mass: 525.6514032
• Monoisotopic Mass: 525.28905161
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CCc1ccc(F)cc1)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/CCc1ccc(cc1)F
• InChI: InChI=1S/C31H40FNO5/c1-28-11-7-25-26(31(28,37)14-9-24(28)21-16-27(35)38-18-21)8-13-30(36)17-23(34)6-12-29(25,30)19-33-15-10-20-2-4-22(32)5-3-20/h2-5,16,19,23-26,34,36-37H,6-15,17-18H2,1H3/b33-19+/t23-,24+,25-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: GIMYQAYEDROUKU-QDIYMNNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164250217
• PubChem CID: 16398290

CALCULATED PROPERTIES

• Acid pKa: 7.457564
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6204412
• LogD (pH = 7.4): 2.6526713
• Log P: 2.6723263
• Molar Refractivity: 142.4547 cm^3
• Polarizability: 55.440254 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds