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

• ChemBase ID: 209400
• Molecular Formular: C30H44N2O3
• Molecular Mass: 480.68196
• Monoisotopic Mass: 480.33519328
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC3CCCCC3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCC3CCCCC3)/CC[C@]12C
• InChI: InChI=1S/C30H44N2O3/c1-4-30(34)17-14-26-24-11-10-22-18-23(12-15-28(22,2)25(24)13-16-29(26,30)3)32-35-20-27(33)31-19-21-8-6-5-7-9-21/h1,18,21,24-26,34H,5-17,19-20H2,2-3H3,(H,31,33)/t24-,25+,26+,28+,29+,30+/m1/s1
• InChIKey: RKLKVACZKFQKLQ-VGFYBFODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-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-(cyclohexylmethyl)-2-({[(1S,2R,10R,11S,14R,15S)-14-ethynyl-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: 164265310
• PubChem CID: 16402759

CALCULATED PROPERTIES

• Acid pKa: 15.3584385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9044538
• LogD (pH = 7.4): 4.9135976
• Log P: 4.9137154
• Molar Refractivity: 138.7521 cm^3
• Polarizability: 54.24601 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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