2-({[(2R,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-oxoazepan-3-yl)acetamide

• ChemBase ID: 187762
• Molecular Formular: C29H43N3O5
• Molecular Mass: 513.66882
• Monoisotopic Mass: 513.32027149
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC4C(=O)NCCCC4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C29H43N3O5/c1-18(33)29(36)14-11-23-21-8-7-19-16-20(9-12-27(19,2)22(21)10-13-28(23,29)3)32-37-17-25(34)31-24-6-4-5-15-30-26(24)35/h16,21-24,36H,4-15,17H2,1-3H3,(H,30,35)(H,31,34)/t21?,22?,23?,24?,27-,28-,29-/m0/s1
• InChIKey: NWXXVLCMDRJWQF-FNJFFELTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,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-oxoazepan-3-yl)acetamide
• IUPAC Traditional name: 2-({[(2R,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-oxoazepan-3-yl)acetamide

Database IDs

• PubChem SID: 164243672
• PubChem CID: 16396893

CALCULATED PROPERTIES

• Acid pKa: 12.17719
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6334696
• LogD (pH = 7.4): 2.6402814
• Log P: 2.6403756
• Molar Refractivity: 139.9036 cm^3
• Polarizability: 54.814465 Å^3
• Polar Surface Area: 117.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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