(2R,14R,15S)-14-[2-(tert-butylsulfanyl)acetyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 182100
• Molecular Formular: C25H38O3S
• Molecular Mass: 418.63242
• Monoisotopic Mass: 418.25416608
• SMILES: [C@]12([C@@](C(=O)CSC(C)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H38O3S/c1-22(2,3)29-15-21(27)25(28)13-10-20-18-7-6-16-14-17(26)8-11-23(16,4)19(18)9-12-24(20,25)5/h14,18-20,28H,6-13,15H2,1-5H3/t18?,19?,20?,23-,24-,25-/m0/s1
• InChIKey: QAUWKRBHRKSCQO-WSQOZSKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-[2-(tert-butylsulfanyl)acetyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14-[2-(tert-butylsulfanyl)acetyl]-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164238010
• PubChem CID: 16395354

CALCULATED PROPERTIES

• Acid pKa: 12.665378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7573795
• LogD (pH = 7.4): 4.757377
• Log P: 4.7573795
• Molar Refractivity: 120.5387 cm^3
• Polarizability: 47.446896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds