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

• ChemBase ID: 119577
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1C1C([C@@]3(C(=CC1)CC(CC3)O)C)CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@]2(O)C(=O)COC(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,25,27H,5-13H2,1-3H3/t16?,17?,18?,19?,21-,22-,23-/m0/s1
• InChIKey: PIGIYBRGSJKHQI-OAXKZHKGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108075
• PubChem CID: 16394592

CALCULATED PROPERTIES

• Acid pKa: 12.616928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4578106
• LogD (pH = 7.4): 2.457808
• Log P: 2.4578106
• Molar Refractivity: 106.0104 cm^3
• Polarizability: 42.02759 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds