(1S,9S)-11-({5-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 185629
• Molecular Formular: C36H44N2O6
• Molecular Mass: 600.74436
• Monoisotopic Mass: 600.31993714
• SMILES: C1(=C(CC(CC1=O)(C)C)O)C(C1=C(CC(CC1=O)(C)C)O)c1cc(CN2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(C1=C(O)CC(CC1=O)(C)C)C1=C(O)CC(CC1=O)(C)C
• InChI: InChI=1S/C36H44N2O6/c1-35(2)13-26(39)33(27(40)14-35)32(34-28(41)15-36(3,4)16-29(34)42)22-9-10-30(44-5)24(12-22)20-37-17-21-11-23(19-37)25-7-6-8-31(43)38(25)18-21/h6-10,12,21,23,32,39,41H,11,13-20H2,1-5H3/t21?,23-/m0/s1
• InChIKey: YYSHCLKBLVQSLA-YANBTOMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({5-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({5-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164241539
• PubChem CID: 16396353

CALCULATED PROPERTIES

• Acid pKa: 8.127449
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7126244
• LogD (pH = 7.4): 3.1433287
• Log P: 3.0949414
• Molar Refractivity: 175.0168 cm^3
• Polarizability: 65.7579 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers, Tautomers
• Classification: Derivatives & analogs of Natural Compounds