(2R,14S,15S)-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-diol

• ChemBase ID: 200818
• Molecular Formular: C24H36N2O2S
• Molecular Mass: 416.61984
• Monoisotopic Mass: 416.2497494
• SMILES: [C@@]12(C(=CC(CC2)O)CCC2C1CC[C@]1(C2CC[C@]1(CSc1n(ccn1)C)O)C)C
• Canonical SMILES: OC1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@]2(O)CSc1nccn1C)C)C
• InChI: InChI=1S/C24H36N2O2S/c1-22-9-6-17(27)14-16(22)4-5-18-19(22)7-10-23(2)20(18)8-11-24(23,28)15-29-21-25-12-13-26(21)3/h12-14,17-20,27-28H,4-11,15H2,1-3H3/t17?,18?,19?,20?,22-,23-,24+/m0/s1
• InChIKey: PGSWBIZOBGMFIQ-URXGGKCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14S,15S)-2,15-dimethyl-14-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• IUPAC Traditional name: (2R,14S,15S)-2,15-dimethyl-14-{[(1-methylimidazol-2-yl)sulfanyl]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol

Database IDs

• PubChem SID: 164256728
• PubChem CID: 16399721

CALCULATED PROPERTIES

• Acid pKa: 13.977128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6636975
• LogD (pH = 7.4): 3.8347533
• Log P: 3.837562
• Molar Refractivity: 119.5927 cm^3
• Polarizability: 46.883286 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds