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

• ChemBase ID: 208367
• Molecular Formular: C33H53NO5
• Molecular Mass: 543.77762
• Monoisotopic Mass: 543.3923738
• 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/CCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCC/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/C33H53NO5/c1-3-4-5-6-7-8-9-10-19-34-23-31-16-11-25(35)21-32(31,37)17-13-28-27(31)12-15-30(2)26(14-18-33(28,30)38)24-20-29(36)39-22-24/h20,23,25-28,35,37-38H,3-19,21-22H2,1-2H3/b34-23+/t25-,26+,27-,28+,30+,31-,32-,33-/m0/s1
• InChIKey: UBZJGEIINGIMGY-UMTBOLHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(decylimino)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)-(decylimino)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: 164264277
• PubChem CID: 16402209

CALCULATED PROPERTIES

• Acid pKa: 7.069475
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9331753
• LogD (pH = 7.4): 4.218399
• Log P: 4.1227226
• Molar Refractivity: 154.3503 cm^3
• Polarizability: 60.973026 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds