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

• ChemBase ID: 189433
• Molecular Formular: C29H40N2O5
• Molecular Mass: 496.6383
• Monoisotopic Mass: 496.29372239
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCc3cc(c(cc3)O)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C29H40N2O5/c1-28-12-9-20(31-36-17-27(35)30-14-11-18-3-7-24(32)25(33)15-18)16-19(28)4-5-21-22-6-8-26(34)29(22,2)13-10-23(21)28/h3,7,15-16,21-23,26,32-34H,4-6,8-14,17H2,1-2H3,(H,30,35)/t21?,22?,23?,26?,28-,29-/m0/s1
• InChIKey: MQOLTHRQNSEHNK-BWLZOHTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-({[(2R,15S)-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-({[(2R,15S)-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: 164245343
• PubChem CID: 71753127

CALCULATED PROPERTIES

• Acid pKa: 9.2869005
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.0485673
• LogD (pH = 7.4): 4.04796
• Log P: 4.053584
• Molar Refractivity: 138.8667 cm^3
• Polarizability: 53.992527 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 0,5 Dioxane
• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds