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

• ChemBase ID: 199460
• Molecular Formular: C28H38N2O3S
• Molecular Mass: 482.67792
• Monoisotopic Mass: 482.26031409
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCc5sccc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCc1cccs1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C28H38N2O3S/c1-18(31)23-8-9-24-22-7-6-19-15-20(10-12-27(19,2)25(22)11-13-28(23,24)3)30-33-17-26(32)29-16-21-5-4-14-34-21/h4-5,14-15,22-25H,6-13,16-17H2,1-3H3,(H,29,32)/t22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: XLWMRUYWHMZZTI-WOYVOQFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255370
• PubChem CID: 71753162

CALCULATED PROPERTIES

• Acid pKa: 13.5658655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.060685
• LogD (pH = 7.4): 5.068022
• Log P: 5.068116
• Molar Refractivity: 135.3153 cm^3
• Polarizability: 52.723454 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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