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-oxoazepan-3-yl)acetamide

• ChemBase ID: 209508
• Molecular Formular: C29H43N3O4
• Molecular Mass: 497.66942
• Monoisotopic Mass: 497.32535687
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=C/C(=N\OCC(=O)NC5C(=O)NCCCC5)/CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C29H43N3O4/c1-18(33)22-9-10-23-21-8-7-19-16-20(11-13-28(19,2)24(21)12-14-29(22,23)3)32-36-17-26(34)31-25-6-4-5-15-30-27(25)35/h16,21-25H,4-15,17H2,1-3H3,(H,30,35)(H,31,34)/t21-,22+,23-,24-,25?,28-,29+/m0/s1
• InChIKey: USPHPIZIHYRRDU-RYTAMYQOSA-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-oxoazepan-3-yl)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-oxoazepan-3-yl)acetamide

Database IDs

• PubChem SID: 164265418
• PubChem CID: 16402816

CALCULATED PROPERTIES

• Acid pKa: 12.332273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.378967
• LogD (pH = 7.4): 3.387684
• Log P: 3.387801
• Molar Refractivity: 138.5036 cm^3
• Polarizability: 54.175743 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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