(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

• ChemBase ID: 125963
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: O=C1O[C@@]23N4CCC[C@@]2(C=C[C@H]2N(c5c(ccc(OC)c5OC)[C@@]32CC4)C)C1
• Canonical SMILES: COc1c(OC)ccc2c1N(C)[C@H]1[C@]32CCN2[C@]43OC(=O)C[C@]4(C=C1)CCC2
• InChI: InChI=1S/C22H26N2O4/c1-23-16-7-9-20-8-4-11-24-12-10-21(16,22(20,24)28-17(25)13-20)14-5-6-15(26-2)19(27-3)18(14)23/h5-7,9,16H,4,8,10-13H2,1-3H3/t16-,20-,21-,22+/m1/s1
• InChIKey: QESOHAISGSLAAJ-DHWLSRIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0^1,^1^6.0^4,^1^2.0^6,^1^1.0^1^2,^1^6]docosa-2,6(11),7,9-tetraen-18-one
• IUPAC Traditional name: aspidophytine
• Synonyms: Aspidophytine

Database IDs

• CAS Number: 16625-21-1
• PubChem SID: 162220306
• PubChem CID: 11783895
• Chemspider ID: 9958575
• Wikipedia Title: Aspidophytine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5634203
• LogD (pH = 7.4): 2.5800452
• Log P: 2.5802612
• Molar Refractivity: 105.7878 cm^3
• Polarizability: 40.702347 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true