6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-6-methyl-1-(morpholin-4-yl)heptan-1-one

• ChemBase ID: 128681
• Molecular Formular: C28H41NO4
• Molecular Mass: 455.62944
• Monoisotopic Mass: 455.3035588
• SMILES: CC1(C)[C@H]2[C@@H](CC(=CC2)C)c2c(cc(C(C)(C)CCCCC(=O)N3CCOCC3)cc2O)O1
• Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C(CCCCC(=O)N1CCOCC1)(C)C
• InChI: InChI=1S/C28H41NO4/c1-19-9-10-22-21(16-19)26-23(30)17-20(18-24(26)33-28(22,4)5)27(2,3)11-7-6-8-25(31)29-12-14-32-15-13-29/h9,17-18,21-22,30H,6-8,10-16H2,1-5H3/t21-,22-/m1/s1
• InChIKey: ASKNFEPPYVJXIA-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-6-methyl-1-(morpholin-4-yl)heptan-1-one
• IUPAC Traditional name: 6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6aH,7H,10H,10aH-benzo[c]isochromen-3-yl]-6-methyl-1-(morpholin-4-yl)heptan-1-one
• Synonyms: O-2372

Database IDs

• PubChem SID: 162222987
• PubChem CID: 24848987
• Wikipedia Title: O-2372

CALCULATED PROPERTIES

• Acid pKa: 9.984321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.077444
• LogD (pH = 7.4): 5.0763364
• Log P: 5.0774593
• Molar Refractivity: 132.7137 cm^3
• Polarizability: 51.438583 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false