(1R,11S,17S)-12-ethyl-8-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

• ChemBase ID: 201722
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: [C@]123C(=C([C@H]4C[C@@H]1N(CC4CC)CC3)C=O)N(c1c2cccc1)C
• Canonical SMILES: CCC1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3N(C)c1c4cccc1)C=O
• InChI: InChI=1S/C20H24N2O/c1-3-13-11-22-9-8-20-16-6-4-5-7-17(16)21(2)19(20)15(12-23)14(13)10-18(20)22/h4-7,12-14,18H,3,8-11H2,1-2H3/t13?,14?,18?,20-/m1/s1
• InChIKey: AYYGQHJUBAEPOC-BYQHYNGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,17S)-12-ethyl-8-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
• IUPAC Traditional name: (1R,11S,17S)-12-ethyl-8-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

Database IDs

• PubChem SID: 164257632
• PubChem CID: 16399913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0797662
• LogD (pH = 7.4): -5.484261E-4
• Log P: 2.3557034
• Molar Refractivity: 94.375 cm^3
• Polarizability: 35.698086 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds