(1S,5R,13S,17R)-4-(2-phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-10-ol

• ChemBase ID: 128524
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: [C@H]12[C@]34CCN(CCc5ccccc5)[C@H](Cc5c3c(O1)c(O)cc5)[C@@H]4CCC2
• Canonical SMILES: Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1)CCc1ccccc1
• InChI: InChI=1S/C24H27NO2/c26-20-10-9-17-15-19-18-7-4-8-21-24(18,22(17)23(20)27-21)12-14-25(19)13-11-16-5-2-1-3-6-16/h1-3,5-6,9-10,18-19,21,26H,4,7-8,11-15H2/t18-,19+,21-,24+/m0/s1
• InChIKey: JZVQXSYNZPVRTQ-FPRSRYDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13S,17R)-4-(2-phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-10-ol
• IUPAC Traditional name: N-phenethylnordesomorphine
• Synonyms: N-Phenethylnordesomorphine

Database IDs

• PubChem SID: 162222831
• PubChem CID: 60208601
• Chemspider ID: 26231038
• Wikipedia Title: N-Phenethylnordesomorphine

CALCULATED PROPERTIES

• Acid pKa: 7.5272717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3306205
• LogD (pH = 7.4): 2.7359898
• Log P: 3.099089
• Molar Refractivity: 107.1659 cm^3
• Polarizability: 41.692562 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true