methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

• ChemBase ID: 306139
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1ccc2c(c1)[C@]13C(=C([C@@H]4[C@@H]([C@H]1N(CC4)CC3)CC)C(=O)OC)N2
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@H]([C@@H]1CCN2CC4)CC)cccc3
• InChI: InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1
• InChIKey: RLAKWLFUMAABBE-STJTYLQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carboxylate
• IUPAC Traditional name: methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carboxylate
• Synonyms: Tubotaiwine

Database IDs

• CAS Number: 6711-69-9

CALCULATED PROPERTIES

• Acid pKa: 13.980956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2203423
• LogD (pH = 7.4): -0.52129805
• Log P: 2.2582812
• Molar Refractivity: 95.8347 cm^3
• Polarizability: 36.378613 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder