(1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

• ChemBase ID: 127647
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: O=C1C(=C(OC)[C@@]23N(CC[C@@]2(c2c(ccc(OC)c2OC)CC3)C1)C)OC
• Canonical SMILES: COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)OC
• InChI: InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1
• InChIKey: DXUSNRCTWFHYFS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,11-tetraen-13-one
• IUPAC Traditional name: hasubanonine
• Synonyms: Hasubanonine; Hasubanonine

Database IDs

• CAS Number: 1805-85-2
• PubChem SID: 162221965
• PubChem CID: 442246
• Chemspider ID: 390731
• Wikipedia Title: Hasubanonine

CALCULATED PROPERTIES

• Acid pKa: 18.070978
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.26097596
• LogD (pH = 7.4): 1.2607554
• Log P: 1.4962316
• Molar Refractivity: 103.9048 cm^3
• Polarizability: 39.79392 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true