(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-{[(propan-2-yloxy)methanethioyl]sulfanyl}acetyl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 191378
• Molecular Formular: C25H36O5S2
• Molecular Mass: 480.68034
• Monoisotopic Mass: 480.20041625
• SMILES: [C@]12([C@@](C(=O)CSC(=S)OC(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CC(OC(=S)SCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H36O5S2/c1-14(2)30-22(31)32-13-20(28)25(29)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-19,21,27,29H,5-10,12-13H2,1-4H3/t17?,18?,19-,21?,23-,24-,25-/m0/s1
• InChIKey: YRFRIBDYZIIIDT-XCSZYTMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-{[(propan-2-yloxy)methanethioyl]sulfanyl}acetyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S,17S)-14,17-dihydroxy-14-{2-[(isopropoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164247288
• PubChem CID: 16397652

CALCULATED PROPERTIES

• Acid pKa: 12.657144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.442131
• LogD (pH = 7.4): 4.4421287
• Log P: 4.442131
• Molar Refractivity: 131.7767 cm^3
• Polarizability: 52.254143 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds