4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(3,4-dihydroxyphenyl)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: 208008
• Molecular Formular: C31H41NO7
• Molecular Mass: 539.65974
• Monoisotopic Mass: 539.28830266
• 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/CCc1cc(c(cc1)O)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(c(c1)O)O
• InChI: InChI=1S/C31H41NO7/c1-28-9-5-23-24(31(28,38)12-7-22(28)20-15-27(36)39-17-20)6-11-30(37)16-21(33)4-10-29(23,30)18-32-13-8-19-2-3-25(34)26(35)14-19/h2-3,14-15,18,21-24,33-35,37-38H,4-13,16-17H2,1H3/b32-18+/t21-,22+,23-,24+,28+,29-,30-,31-/m0/s1
• InChIKey: MZWMGBCUMIVPGY-SGOMGNINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)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: 164263918
• PubChem CID: 16402031

CALCULATED PROPERTIES

• Acid pKa: 7.4793296
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.8202765
• LogD (pH = 7.4): 1.8799659
• Log P: 1.8901503
• Molar Refractivity: 146.2001 cm^3
• Polarizability: 57.001408 Å^3
• Polar Surface Area: 139.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds