(2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 186917
• Molecular Formular: C26H36O4S
• Molecular Mass: 444.62664
• Monoisotopic Mass: 444.23343063
• SMILES: S(=O)(=O)(OC1C[C@H]2[C@@](C3C(C4[C@@](C(=O)CC4)(CC3)C)CC2)(CC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-19-12-14-25(2)18(16-19)6-9-21-22-10-11-24(27)26(22,3)15-13-23(21)25/h4-5,7-8,18-19,21-23H,6,9-16H2,1-3H3/t18-,19?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: HNTMKSKJRZRWKS-KTIBHZGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164242827
• PubChem CID: 16396692

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.331396
• LogD (pH = 7.4): 6.331396
• Log P: 6.331396
• Molar Refractivity: 121.7516 cm^3
• Polarizability: 49.06253 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds