(2R,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 185247
• Molecular Formular: C28H38O5S
• Molecular Mass: 486.66332
• Monoisotopic Mass: 486.24399532
• SMILES: S(=O)(=O)(OC1[C@@]2(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2OS(=O)(=O)c2ccc(cc2)C)C)C1)C
• InChI: InChI=1S/C28H38O5S/c1-18-5-8-22(9-6-18)34(30,31)33-26-12-11-24-23-10-7-20-17-21(32-19(2)29)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,21,23-26H,10-17H2,1-4H3/t21?,23?,24?,25?,26?,27-,28-/m0/s1
• InChIKey: VHSUWQHYYVDVEW-BWYMCPLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-14-[(4-methylbenzenesulfonyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164241157
• PubChem CID: 16396229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8034143
• LogD (pH = 7.4): 5.8034143
• Log P: 5.8034143
• Molar Refractivity: 132.5754 cm^3
• Polarizability: 53.19973 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds