18-methoxy-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-17-ol

• ChemBase ID: 305312
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: c1c(c(c2c(c1)c1c(nc2)c2c(cc1)cc1c(c2)OCO1)OC)O
• Canonical SMILES: COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3
• InChIKey: GJJFWGQGJJGJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-methoxy-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-17-ol
• IUPAC Traditional name: 18-methoxy-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-17-ol
• Synonyms: Decarine

Database IDs

• CAS Number: 54354-62-0

CALCULATED PROPERTIES

• Acid pKa: 9.012398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2203553
• LogD (pH = 7.4): 3.2607555
• Log P: 3.2718508
• Molar Refractivity: 87.0907 cm^3
• Polarizability: 37.607258 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown powder

Product Information

• Purity: 97.5