(6aR)-3-(6-cyano-2-methylhexan-2-yl)-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-(morpholin-4-yl)butanoate

• ChemBase ID: 128676
• Molecular Formular: C32H46N2O4
• Molecular Mass: 522.71864
• Monoisotopic Mass: 522.34575796
• SMILES: N#CCCCCC(c1cc2OC([C@@H]3CC=C(CC3c2c(OC(=O)CCCN2CCOCC2)c1)C)(C)C)(C)C
• Canonical SMILES: N#CCCCCC(c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC([C@H]1C2CC(=CC1)C)(C)C)(C)C
• InChI: InChI=1S/C32H46N2O4/c1-23-11-12-26-25(20-23)30-27(37-29(35)10-9-15-34-16-18-36-19-17-34)21-24(22-28(30)38-32(26,4)5)31(2,3)13-7-6-8-14-33/h11,21-22,25-26H,6-10,12-13,15-20H2,1-5H3/t25?,26-/m1/s1
• InChIKey: YRDNBEPFVBMTNP-FXDYGKIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR)-3-(6-cyano-2-methylhexan-2-yl)-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-(morpholin-4-yl)butanoate
• IUPAC Traditional name: (6aR)-3-(6-cyano-2-methylhexan-2-yl)-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-(morpholin-4-yl)butanoate
• Synonyms: O-1057

Database IDs

• PubChem SID: 162222982
• PubChem CID: 9806783
• Wikipedia Title: O-1057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6565423
• LogD (pH = 7.4): 5.753758
• Log P: 5.8229976
• Molar Refractivity: 152.1123 cm^3
• Polarizability: 59.10533 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false