(12R)-15,16-dimethoxy-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-hexaene

• ChemBase ID: 304128
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12c(c3c4c(c1)CCN([C@@H]4Cc1c3ccc(c1OC)OC)C)OCO2
• Canonical SMILES: COc1c(OC)ccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3
• InChI: InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-/m1/s1
• InChIKey: UVDQDNQWGQFIAO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-15,16-dimethoxy-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-hexaene
• IUPAC Traditional name: (12R)-15,16-dimethoxy-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-hexaene
• Synonyms: 8,9-Dimethoxy-1,2-methylenedioxyaporphine; Crebanine

Database IDs

• CAS Number: 25127-29-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5845277
• LogD (pH = 7.4): 2.8871555
• Log P: 3.0093029
• Molar Refractivity: 94.7196 cm^3
• Polarizability: 37.89002 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 95.5