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

• ChemBase ID: 119275
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@]12([C@](CCC1[C@H]1C([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@]2(O)C(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19?,20?,21-,22-,23-/m0/s1
• InChIKey: IQCNQJXIOWBNAT-JGSJTDLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,5S,10R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: (3S,8R,10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-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: 162107469
• PubChem CID: 16394512

CALCULATED PROPERTIES

• Polarizability: 41.39284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.699632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2750587
• LogD (pH = 7.4): 3.2750566
• Log P: 3.2750587
• Molar Refractivity: 104.3082 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds