15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene

• ChemBase ID: 304106
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c3c4c(c1)CCN(c4cc1c3ccc(c1OC)OC)C)OCO2
• Canonical SMILES: COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3
• InChI: InChI=1S/C20H19NO4/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/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: HCKFFNXOLCSPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-1,6,8(20),12,14,16,18-heptaene
• IUPAC Traditional name: 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-1,6,8(20),12,14,16,18-heptaene
• Synonyms: Dehydrocrebanine

Database IDs

• CAS Number: 77784-22-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3816729
• LogD (pH = 7.4): 3.4076807
• Log P: 3.4080226
• Molar Refractivity: 95.3899 cm^3
• Polarizability: 38.70901 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0