(12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

• ChemBase ID: 304707
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12c(c3c4c(c1)CCN([C@@H]4Cc1c3c(cc(c1)OC)O)C)OCO2
• Canonical SMILES: COc1cc2C[C@H]3N(C)CCc4c3c(c2c(c1)O)c1OCOc1c4
• InChI: InChI=1S/C19H19NO4/c1-20-4-3-10-7-15-19(24-9-23-15)18-16(10)13(20)6-11-5-12(22-2)8-14(21)17(11)18/h5,7-8,13,21H,3-4,6,9H2,1-2H3/t13-/m1/s1
• InChIKey: SFOMHAXOBRLRFH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
• IUPAC Traditional name: (12R)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
• Synonyms: N-Methylcalycinine

Database IDs

• CAS Number: 86537-66-8

CALCULATED PROPERTIES

• Acid pKa: 8.921534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4313451
• LogD (pH = 7.4): 2.7256517
• Log P: 2.8634088
• Molar Refractivity: 90.2373 cm^3
• Polarizability: 35.974815 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder