(1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,11-tetraene

• ChemBase ID: 181423
• Molecular Formular: C21H29N
• Molecular Mass: 295.46166
• Monoisotopic Mass: 295.22999993
• SMILES: [C@@]12(C3=CC([C@H]1Nc1c([C@H]2CCC3(C)C)cccc1C)(C)C)C
• Canonical SMILES: Cc1cccc2c1N[C@@H]1C(C)(C)C=C3[C@@]1([C@@H]2CCC3(C)C)C
• InChI: InChI=1S/C21H29N/c1-13-8-7-9-14-15-10-11-19(2,3)16-12-20(4,5)18(21(15,16)6)22-17(13)14/h7-9,12,15,18,22H,10-11H2,1-6H3/t15-,18-,21+/m1/s1
• InChIKey: SGNZMMCMOYKCHQ-FPDPHYFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,11-tetraene
• IUPAC Traditional name: (1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,11-tetraene

Database IDs

• PubChem SID: 164237333
• PubChem CID: 11870615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0933437
• LogD (pH = 7.4): 5.140947
• Log P: 5.141589
• Molar Refractivity: 95.8533 cm^3
• Polarizability: 36.574684 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds