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

• ChemBase ID: 207652
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: [C@]123[C@@H](N(c4c2cccc4)C(=O)C)[C@H]([C@H]2C[C@@H]1N(C[C@H]2CC)CC3)C
• Canonical SMILES: CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](C)[C@@H]3N(C(=O)C)c1c4cccc1
• InChI: InChI=1S/C21H28N2O/c1-4-15-12-22-10-9-21-17-7-5-6-8-18(17)23(14(3)24)20(21)13(2)16(15)11-19(21)22/h5-8,13,15-16,19-20H,4,9-12H2,1-3H3/t13-,15+,16?,19-,20-,21+/m0/s1
• InChIKey: XGMPQFYSSHFZTA-IOCMDUGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263562
• PubChem CID: 11876213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71188354
• LogD (pH = 7.4): -0.06820707
• Log P: 2.7702277
• Molar Refractivity: 95.8297 cm^3
• Polarizability: 37.767277 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds