2-({[(2R,14R,15S)-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: 189162
• Molecular Formular: C26H36N2O3S
• Molecular Mass: 456.64064
• Monoisotopic Mass: 456.24466402
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3sccc3)CC2)CCC2C1CC[C@]1(C2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCc1cccs1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C26H36N2O3S/c1-25-11-9-18(28-31-16-24(30)27-15-19-4-3-13-32-19)14-17(25)5-6-20-21-7-8-23(29)26(21,2)12-10-22(20)25/h3-4,13-14,20-23,29H,5-12,15-16H2,1-2H3,(H,27,30)/t20?,21?,22?,23-,25+,26+/m1/s1
• InChIKey: ILBQPUONEWYHNJ-TWZMENRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,14R,15S)-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-({[(2R,14R,15S)-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: 164245072
• PubChem CID: 71753124

CALCULATED PROPERTIES

• Acid pKa: 13.565866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2784867
• LogD (pH = 7.4): 4.284853
• Log P: 4.284935
• Molar Refractivity: 127.0398 cm^3
• Polarizability: 49.58988 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