(12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene

• ChemBase ID: 128546
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: CN1CCc2cc(c(c3c2[C@@H]1Cc1cc2c(cc31)OCO2)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@@H]3N(CC2)C
• InChI: InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
• InChIKey: WSVWKHTVFGTTKJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0^2,^1^0.0^4,^8.0^1^6,^2^0]icosa-1(20),2,4(8),9,16,18-hexaene
• IUPAC Traditional name: nantenine
• Synonyms: Nantenine

Database IDs

• CAS Number: 2565-01-7
• PubChem SID: 162222853
• PubChem CID: 197001
• CHEMBL: 467094
• Wikipedia Title: Nantenine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4337109
• LogD (pH = 7.4): 2.8430123
• Log P: 3.0093029
• Molar Refractivity: 94.7196 cm^3
• Polarizability: 37.88868 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true