N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase ID: 207850
• Molecular Formular: C31H40N2O5
• Molecular Mass: 520.6597
• Monoisotopic Mass: 520.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3cc(c(cc3)O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccc(c(c3)O)O)/CC[C@]12C
• InChI: InChI=1S/C31H40N2O5/c1-4-31(37)15-11-25-23-7-6-21-18-22(9-13-29(21,2)24(23)10-14-30(25,31)3)33-38-19-28(36)32-16-12-20-5-8-26(34)27(35)17-20/h1,5,8,17-18,23-25,34-35,37H,6-7,9-16,19H2,2-3H3,(H,32,36)/t23-,24+,25+,29+,30+,31-/m1/s1
• InChIKey: WDYXRMYYMSLAMO-BMEMWFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide

Database IDs

• PubChem SID: 164263760
• PubChem CID: 16401952

CALCULATED PROPERTIES

• Acid pKa: 9.2869005
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.201146
• LogD (pH = 7.4): 4.1998205
• Log P: 4.205436
• Molar Refractivity: 146.3365 cm^3
• Polarizability: 56.57704 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds