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

• ChemBase ID: 162197
• Molecular Formular: C25H34N2O4S
• Molecular Mass: 458.61346
• Monoisotopic Mass: 458.22392858
• SMILES: C1[C@H]2[C@H](N(C[C@@H]1CS)C(=O)OC(C)(C)C)Cc1c3c2cccc3n(c1)C(=O)OC(C)(C)C
• Canonical SMILES: SC[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/C25H34N2O4S/c1-24(2,3)30-22(28)26-12-15(14-32)10-18-17-8-7-9-19-21(17)16(11-20(18)26)13-27(19)23(29)31-25(4,5)6/h7-9,13,15,18,20,32H,10-12,14H2,1-6H3/t15-,18-,20-/m1/s1
• InChIKey: OVSOIXYJEIMWFY-XFQXTVEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,11-di-tert-butyl (2R,4R,7R)-4-(sulfanylmethyl)-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-(sulfanylmethyl)-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-8β-(thiomethyl)ergoline; 1,6-Bis-boc S-desmethyl N-Despropyl Pergolide

Database IDs

• CAS Number: 1263162-43-1
• PubChem SID: 162256332
• PubChem CID: 71314042

CALCULATED PROPERTIES

• Acid pKa: 10.160932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8521466
• LogD (pH = 7.4): 4.851457
• Log P: 4.852155
• Molar Refractivity: 127.493 cm^3
• Polarizability: 51.077236 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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