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

• ChemBase ID: 208850
• Molecular Formular: C28H38N2O4S
• Molecular Mass: 498.67732
• Monoisotopic Mass: 498.25522871
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCc4sccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NCc1cccs1)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C28H38N2O4S/c1-18(31)28(33)13-10-24-22-7-6-19-15-20(8-11-26(19,2)23(22)9-12-27(24,28)3)30-34-17-25(32)29-16-21-5-4-14-35-21/h4-5,14-15,22-24,33H,6-13,16-17H2,1-3H3,(H,29,32)/t22-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: NTOCRBMSRJCASZ-BDPSOKNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10R,11S,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-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-({[(1S,2R,10R,11S,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-(thiophen-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164264760
• PubChem CID: 71753212

CALCULATED PROPERTIES

• Acid pKa: 12.644239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3149166
• LogD (pH = 7.4): 4.3206153
• Log P: 4.320691
• Molar Refractivity: 136.7153 cm^3
• Polarizability: 53.3573 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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