(1R,5S,8R,9S,12R,14R)-4-({[(2S)-2-hydroxy-2-phenylpropyl](methyl)amino}methyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 219224
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN(CC(c3ccccc3)(O)C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: CN(CC(c1ccccc1)(O)C)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C25H35NO4/c1-16-10-11-20-18(14-26(4)15-23(2,28)17-8-6-5-7-9-17)21(27)29-25(20)19(16)12-13-24(3)22(25)30-24/h5-9,16,18-20,22,28H,10-15H2,1-4H3/t16-,18?,19+,20+,22-,23-,24-,25-/m1/s1
• InChIKey: USZNBPTYRPCLPW-JBQVATFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-({[(2S)-2-hydroxy-2-phenylpropyl](methyl)amino}methyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-({[(2S)-2-hydroxy-2-phenylpropyl](methyl)amino}methyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164275134
• PubChem CID: 16409138

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.949924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23698264
• LogD (pH = 7.4): 1.7512139
• Log P: 3.5085475
• Molar Refractivity: 114.6429 cm^3
• Polarizability: 46.00078 Å^3
• Polar Surface Area: 62.3 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds