(2R,10R,13R,14S,15S)-14-acetyl-2,13,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 119629
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: CC(=O)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/C25H38O3/c1-15-13-22-20-8-7-18-14-19(28-17(3)27)9-11-23(18,4)21(20)10-12-24(22,5)25(15,6)16(2)26/h7,15,19-22H,8-14H2,1-6H3/t15-,19?,20-,21?,22?,23+,24+,25-/m1/s1
• InChIKey: CYQDBDOFCYSROZ-VGGFMVRTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107702
• PubChem CID: 16394611

CALCULATED PROPERTIES

• Acid pKa: 19.239513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.865517
• LogD (pH = 7.4): 4.865517
• Log P: 4.865517
• Molar Refractivity: 111.9578 cm^3
• Polarizability: 44.455315 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true