methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate

• ChemBase ID: 306118
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N(CC1)C/C(=C/C)/[C@H](C2)[C@H](CO)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]([C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)CO
• InChI: InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1
• InChIKey: RGXKJLTVROJBKZ-LZNZQLKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
• Synonyms: (16R)-E-Isositsirikine

Database IDs

• CAS Number: 6519-27-3

CALCULATED PROPERTIES

• Acid pKa: 15.184322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0398836
• LogD (pH = 7.4): 2.118909
• Log P: 2.1847982
• Molar Refractivity: 102.4654 cm^3
• Polarizability: 40.60899 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0