methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

• ChemBase ID: 304698
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)CC)C(=O)OC)N2)OC
• Canonical SMILES: COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)CC)C(=O)OC
• InChI: InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1
• InChIKey: AEXBRBWRPNGGEZ-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• IUPAC Traditional name: 16-methoxytabersonine
• Synonyms: 11-Methoxytabersonine; Ervamycine

Database IDs

• CAS Number: 27773-39-3

CALCULATED PROPERTIES

• Acid pKa: 13.589622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7397448
• LogD (pH = 7.4): 0.8804488
• Log P: 2.4301462
• Molar Refractivity: 107.711 cm^3
• Polarizability: 40.495182 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0