4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208629
• Molecular Formular: C26H37NO5
• Molecular Mass: 443.57568
• Monoisotopic Mass: 443.26717329
• 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/CC=C)C)O
• Canonical SMILES: C=CC/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C26H37NO5/c1-3-12-27-16-24-9-4-18(28)14-25(24,30)10-6-21-20(24)5-8-23(2)19(7-11-26(21,23)31)17-13-22(29)32-15-17/h3,13,16,18-21,28,30-31H,1,4-12,14-15H2,2H3/b27-16+/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
• InChIKey: SCNQKMODOFQYOZ-QGZKAKBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)imino]methyl]tetracyclo[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)-5,7,11-trihydroxy-15-methyl-2-[(1E)-(prop-2-en-1-ylimino)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164264539
• PubChem CID: 16402350

CALCULATED PROPERTIES

• Acid pKa: 7.360306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42761996
• LogD (pH = 7.4): 1.2979258
• Log P: 1.3696212
• Molar Refractivity: 122.0334 cm^3
• Polarizability: 47.854084 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds