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

• ChemBase ID: 186929
• Molecular Formular: C25H37NO6
• Molecular Mass: 447.56438
• Monoisotopic Mass: 447.26208791
• 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/CCO)C)O
• Canonical SMILES: OCC/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/C25H37NO6/c1-22-6-3-19-20(25(22,31)9-5-18(22)16-12-21(29)32-14-16)4-8-24(30)13-17(28)2-7-23(19,24)15-26-10-11-27/h12,15,17-20,27-28,30-31H,2-11,13-14H2,1H3/b26-15+/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: ADHLLVLYTWRLEA-GUYUWHKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242839
• PubChem CID: 15838515

CALCULATED PROPERTIES

• Acid pKa: 7.3049064
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8131212
• LogD (pH = 7.4): -0.08563606
• Log P: 0.021301342
• Molar Refractivity: 119.163 cm^3
• Polarizability: 46.907536 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds