2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

• ChemBase ID: 210034
• Molecular Formular: C32H38N2O2S
• Molecular Mass: 514.72132
• Monoisotopic Mass: 514.26539947
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC(C(c2nc(cs2)c2ccccc2)C#N)[C@@H]1C(=O)C)C
• Canonical SMILES: N#CC(C1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C32H38N2O2S/c1-19(35)29-24(25(17-33)30-34-28(18-37-30)20-7-5-4-6-8-20)16-27-23-10-9-21-15-22(36)11-13-31(21,2)26(23)12-14-32(27,29)3/h4-9,18,22-27,29,36H,10-16H2,1-3H3/t22-,23+,24?,25?,26-,27-,29-,31-,32-/m0/s1
• InChIKey: LWIGAZWGTRVWEI-FGODVMORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

Database IDs

• PubChem SID: 164265944
• PubChem CID: 16403077

CALCULATED PROPERTIES

• Acid pKa: 11.156502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7968526
• LogD (pH = 7.4): 5.796781
• Log P: 5.796857
• Molar Refractivity: 147.6703 cm^3
• Polarizability: 58.795784 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds