6,11-di-tert-butyl (2R,4R,7R)-4-(methanesulfinylmethyl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate

• ChemBase ID: 162194
• Molecular Formular: C26H36N2O5S
• Molecular Mass: 488.63944
• Monoisotopic Mass: 488.23449326
• SMILES: C1[C@H]2[C@H](N(C[C@@H]1CS(=O)C)C(=O)OC(C)(C)C)Cc1c3c2cccc3n(c1)C(=O)OC(C)(C)C
• Canonical SMILES: CS(=O)C[C@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N2O5S/c1-25(2,3)32-23(29)27-13-16(15-34(7)31)11-19-18-9-8-10-20-22(18)17(12-21(19)27)14-28(20)24(30)33-26(4,5)6/h8-10,14,16,19,21H,11-13,15H2,1-7H3/t16-,19-,21-,34?/m1/s1
• InChIKey: QJRJYAGSFPPCEI-ZWEFKUFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,11-di-tert-butyl (2R,4R,7R)-4-(methanesulfinylmethyl)-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate
• IUPAC Traditional name: 6,11-di-tert-butyl (2R,4R,7R)-4-(methanesulfinylmethyl)-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene-6,11-dicarboxylate
• Synonyms: 1,6-Bis-boc Despropyl Pergolide Sulfoxide; 1,6-Bis-boc-8β-[(methylsulfoxide)methyl]ergoline

Database IDs

• PubChem SID: 162256329
• PubChem CID: 71314039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8636866
• LogD (pH = 7.4): 2.8636866
• Log P: 2.8636866
• Molar Refractivity: 133.9007 cm^3
• Polarizability: 53.480156 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid