2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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: 208556
• Molecular Formular: C31H42N2O5
• Molecular Mass: 522.67558
• Monoisotopic Mass: 522.30937245
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NCCc5cc(c(cc5)O)O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C31H42N2O5/c1-19(34)24-7-8-25-23-6-5-21-17-22(10-13-30(21,2)26(23)11-14-31(24,25)3)33-38-18-29(37)32-15-12-20-4-9-27(35)28(36)16-20/h4,9,16-17,23-26,35-36H,5-8,10-15,18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-,30-,31+/m0/s1
• InChIKey: OMBMUDBCQYAALW-VSZHYNBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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,10S,11S,14S,15S)-14-acetyl-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: 164264466
• PubChem CID: 71753203

CALCULATED PROPERTIES

• Acid pKa: 9.2869005
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.831054
• LogD (pH = 7.4): 4.831132
• Log P: 4.8367653
• Molar Refractivity: 147.1422 cm^3
• Polarizability: 57.125977 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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