1-[(2R,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase ID: 187855
• Molecular Formular: C29H41NO2
• Molecular Mass: 435.64134
• Monoisotopic Mass: 435.31372956
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H](C1C(=O)C)c1ccc(N(C)C)cc1)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)c2ccc(cc2)N(C)C)C)C1)C
• InChI: InChI=1S/C29H41NO2/c1-18(31)27-24(19-6-9-21(10-7-19)30(4)5)17-26-23-11-8-20-16-22(32)12-14-28(20,2)25(23)13-15-29(26,27)3/h6-10,22-27,32H,11-17H2,1-5H3/t22-,23?,24-,25?,26?,27?,28-,29-/m0/s1
• InChIKey: CNXPKARYBROKAV-MTGZMHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-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,5S,13R,15S)-13-[4-(dimethylamino)phenyl]-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: 164243765
• PubChem CID: 16396907

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.011751
• LogD (pH = 7.4): 5.1088357
• Log P: 5.110225
• Molar Refractivity: 132.8289 cm^3
• Polarizability: 51.38118 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds