1-{2-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl}ethane-1,1,2,2-tetracarbonitrile

• ChemBase ID: 189456
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C(=O)CC(C#N)(C#N)C(C#N)C#N)C
• Canonical SMILES: N#CC(C(CC(=O)C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O)(C#N)C#N)C#N
• InChI: InChI=1S/C27H32N4O2/c1-25-9-7-19(32)11-17(25)3-4-20-21-5-6-23(26(21,2)10-8-22(20)25)24(33)12-27(15-30,16-31)18(13-28)14-29/h3,18-23,32H,4-12H2,1-2H3/t19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: RTKFWGFLHGHLEO-MTDHOPOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl}ethane-1,1,2,2-tetracarbonitrile
• IUPAC Traditional name: 1-{2-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl}ethane-1,1,2,2-tetracarbonitrile

Database IDs

• PubChem SID: 164245366
• PubChem CID: 16397330

CALCULATED PROPERTIES

• Acid pKa: 0.787142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0223387
• LogD (pH = 7.4): 1.021866
• Log P: 2.7877157
• Molar Refractivity: 123.918 cm^3
• Polarizability: 47.377693 Å^3
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds