1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase ID: 184654
• Molecular Formular: C23H37NO2
• Molecular Mass: 359.54538
• Monoisotopic Mass: 359.28242943
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H](C1C(=O)C)N(C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)N(C)C)C)C1)C
• InChI: InChI=1S/C23H37NO2/c1-14(25)21-20(24(4)5)13-19-17-7-6-15-12-16(26)8-10-22(15,2)18(17)9-11-23(19,21)3/h6,16-21,26H,7-13H2,1-5H3/t16?,17?,18?,19?,20-,21?,22+,23+/m1/s1
• InChIKey: KIIFJDKQTHOFGN-VNSAABAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,13R,15S)-13-(dimethylamino)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone

Database IDs

• PubChem SID: 164240564
• PubChem CID: 16396044

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2638774
• LogD (pH = 7.4): 1.1685927
• Log P: 3.059294
• Molar Refractivity: 106.999 cm^3
• Polarizability: 42.16033 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds