(12S)-7,17-dimethoxy-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-16-ol

• ChemBase ID: 305914
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c12c(c3c4c(c1OC)CCN[C@H]4Cc1c3cc(c(c1)O)OC)OCO2
• Canonical SMILES: COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC
• InChI: InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
• InChIKey: FZXIOJQNDYKPCE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-7,17-dimethoxy-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-16-ol
• IUPAC Traditional name: cassyfiline
• Synonyms: Cassythine; Cassyfiline

Database IDs

• CAS Number: 4030-51-7

CALCULATED PROPERTIES

• Acid pKa: 9.902563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8059565
• LogD (pH = 7.4): 0.46557376
• Log P: 1.8076985
• Molar Refractivity: 91.4058 cm^3
• Polarizability: 36.65129 Å^3
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0