(1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 203823
• Molecular Formular: C24H33NO5
• Molecular Mass: 415.52252
• Monoisotopic Mass: 415.23587316
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: CN(CC(c1ccc(cc1)O)O)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33NO5/c1-14-5-4-10-23(2)11-19-20(21-24(14,23)30-21)17(22(28)29-19)12-25(3)13-18(27)15-6-8-16(26)9-7-15/h6-9,14,17-21,26-27H,4-5,10-13H2,1-3H3/t14-,17?,18?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: ZQBIQCRWJCAJDC-YCAPZJPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164259733
• PubChem CID: 16400953

CALCULATED PROPERTIES

• Acid pKa: 9.565327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2858941
• LogD (pH = 7.4): 1.3694332
• Log P: 2.4754674
• Molar Refractivity: 111.8777 cm^3
• Polarizability: 44.77526 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds