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

• ChemBase ID: 304748
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)CC)C(=O)OC)N2)O
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)ccc(c3)O
• InChI: InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
• InChIKey: FXUFRJQCBVSCRZ-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,12R,19S)-12-ethyl-5-hydroxy-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-hydroxytabersonine
• Synonyms: 11-Hydroxytabersonine

Database IDs

• CAS Number: 22149-28-6

CALCULATED PROPERTIES

• Acid pKa: 9.740197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88892525
• LogD (pH = 7.4): 0.72636276
• Log P: 1.9244739
• Molar Refractivity: 103.2287 cm^3
• Polarizability: 38.58211 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0