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

• ChemBase ID: 187758
• Molecular Formular: C25H38N2O2S
• Molecular Mass: 430.64642
• Monoisotopic Mass: 430.26539947
• SMILES: [C@@]12(C(=CC(CC2)OC)CCC2C1CC[C@]1(C2CC[C@]1(CSc1n(ccn1)C)O)C)C
• Canonical SMILES: COC1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@]2(O)CSc1nccn1C)C)C
• InChI: InChI=1S/C25H38N2O2S/c1-23-10-7-18(29-4)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,28)16-30-22-26-13-14-27(22)3/h13-15,18-21,28H,5-12,16H2,1-4H3/t18?,19?,20?,21?,23-,24-,25+/m0/s1
• InChIKey: BNOQCYMVNKKTQV-RYSXOVRNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243668
• PubChem CID: 16396892

CALCULATED PROPERTIES

• Acid pKa: 13.977128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.306824
• LogD (pH = 7.4): 4.4778795
• Log P: 4.4806886
• Molar Refractivity: 124.3439 cm^3
• Polarizability: 48.798523 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds