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

• ChemBase ID: 162192
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: C1[C@H]2[C@H](N(C[C@@H]1C=O)C(=O)OC(C)(C)C)Cc1c3c2cccc3n(c1)C(=O)OC(C)(C)C
• Canonical SMILES: 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/C25H32N2O5/c1-24(2,3)31-22(29)26-12-15(14-28)10-18-17-8-7-9-19-21(17)16(11-20(18)26)13-27(19)23(30)32-25(4,5)6/h7-9,13-15,18,20H,10-12H2,1-6H3/t15-,18-,20-/m1/s1
• InChIKey: MQBMZVLATMHSLX-XFQXTVEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,11-di-tert-butyl (2R,4R,7R)-4-formyl-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-formyl-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-formyl-ergoline

Database IDs

• PubChem SID: 162256327
• PubChem CID: 71314037

CALCULATED PROPERTIES

• Acid pKa: 14.163778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8509707
• LogD (pH = 7.4): 3.8509707
• Log P: 3.8509707
• Molar Refractivity: 120.3234 cm^3
• Polarizability: 48.095997 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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