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

• ChemBase ID: 210595
• Molecular Formular: C31H41NO6
• Molecular Mass: 523.66034
• Monoisotopic Mass: 523.29338804
• 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(cc1)O)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)O
• InChI: InChI=1S/C31H41NO6/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)19-32-15-10-20-2-4-22(33)5-3-20/h2-5,16,19,23-26,33-34,36-37H,6-15,17-18H2,1H3/b32-19+/t23-,24+,25-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: HPDKBPXHXBGCAY-NYEFCDJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-2-[(1E)-{[2-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]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: 164266505
• PubChem CID: 16403379

CALCULATED PROPERTIES

• Acid pKa: 6.9475455
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.99720293
• LogD (pH = 7.4): 2.1352189
• Log P: 2.1136284
• Molar Refractivity: 144.2192 cm^3
• Polarizability: 56.374844 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds