1-[(2R,10R,13R,14S,15S)-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethan-1-one

• ChemBase ID: 119630
• Molecular Formular: C23H36O2
• Molecular Mass: 344.53074
• Monoisotopic Mass: 344.27153039
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(C)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C23H36O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h6,14,17-20,25H,7-13H2,1-5H3/t14-,17?,18-,19?,20?,21+,22+,23-/m1/s1
• InChIKey: ZSLFGNQZRMYDJQ-YVMJRYLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,10R,13R,14S,15S)-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,10R,13R,14S,15S)-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone
• Synonyms: 1-((8R,10R,13S,16R,17S)-3-hydroxy-10,13,16,17-tetramethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Database IDs

• PubChem SID: 162108081
• PubChem CID: 16394612

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4243917
• LogD (pH = 7.4): 4.4243917
• Log P: 4.4243917
• Molar Refractivity: 102.8063 cm^3
• Polarizability: 40.63571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds