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

• ChemBase ID: 209214
• Molecular Formular: C31H42N2O6
• Molecular Mass: 538.67498
• Monoisotopic Mass: 538.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCCc4cc(c(cc4)O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C31H42N2O6/c1-19(34)31(38)14-10-25-23-6-5-21-17-22(8-12-29(21,2)24(23)9-13-30(25,31)3)33-39-18-28(37)32-15-11-20-4-7-26(35)27(36)16-20/h4,7,16-17,23-25,35-36,38H,5-6,8-15,18H2,1-3H3,(H,32,37)/t23-,24+,25+,29+,30+,31+/m1/s1
• InChIKey: PLAYWPPJWAWICU-ZNRCXUDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265124
• PubChem CID: 71753221

CALCULATED PROPERTIES

• Acid pKa: 9.286733
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.084765
• LogD (pH = 7.4): 4.0837193
• Log P: 4.08934
• Molar Refractivity: 148.5422 cm^3
• Polarizability: 57.75997 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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