(2R,14R,15S)-14-hydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 184813
• Molecular Formular: C23H30O5S2
• Molecular Mass: 450.6113
• Monoisotopic Mass: 450.15346606
• SMILES: [C@]12([C@@](C(=O)CSC(=S)OC)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: COC(=S)SCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H30O5S2/c1-21-8-6-14(24)10-13(21)4-5-15-16-7-9-23(27,18(26)12-30-20(29)28-3)22(16,2)11-17(25)19(15)21/h10,15-16,19,27H,4-9,11-12H2,1-3H3/t15?,16?,19?,21-,22-,23-/m0/s1
• InChIKey: QTEPKDFMZZYGBS-WASREMNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-hydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (2R,14R,15S)-14-hydroxy-14-{2-[(methoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione

Database IDs

• PubChem SID: 164240723
• PubChem CID: 16396089

CALCULATED PROPERTIES

• Acid pKa: 12.648297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0542626
• LogD (pH = 7.4): 4.05426
• Log P: 4.0542626
• Molar Refractivity: 121.6841 cm^3
• Polarizability: 48.030937 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds