(2R,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 184815
• Molecular Formular: C25H38O4S
• Molecular Mass: 434.63182
• Monoisotopic Mass: 434.2490807
• SMILES: [C@]12([C@@](C(=O)CSC(C)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2[C@@H](O)C[C@]2(C1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H38O4S/c1-22(2,3)30-14-20(28)25(29)11-9-18-17-7-6-15-12-16(26)8-10-23(15,4)21(17)19(27)13-24(18,25)5/h12,17-19,21,27,29H,6-11,13-14H2,1-5H3/t17?,18?,19-,21?,23-,24-,25-/m0/s1
• InChIKey: YEHJSCLXMKVPNE-XCSZYTMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-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,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164240725
• PubChem CID: 16396090

CALCULATED PROPERTIES

• Acid pKa: 12.658374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4486148
• LogD (pH = 7.4): 3.4486125
• Log P: 3.4486148
• Molar Refractivity: 122.1312 cm^3
• Polarizability: 48.068592 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds