(4R)-1-(2-phenylmorpholin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

• ChemBase ID: 225892
• Molecular Formular: C34H51NO5
• Molecular Mass: 553.77244
• Monoisotopic Mass: 553.37672374
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CC(OCC1)c1ccccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCOC(C1)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C34H51NO5/c1-21(9-12-31(39)35-15-16-40-29(20-35)22-7-5-4-6-8-22)25-10-11-26-32-27(19-30(38)34(25,26)3)33(2)14-13-24(36)17-23(33)18-28(32)37/h4-8,21,23-30,32,36-38H,9-20H2,1-3H3/t21-,23+,24-,25-,26+,27+,28-,29?,30+,32+,33+,34-/m1/s1
• InChIKey: MZVGQAHOHUARLT-MQUAEFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(2-phenylmorpholin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one
• IUPAC Traditional name: (4R)-1-(2-phenylmorpholin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

Database IDs

• PubChem SID: 164281802
• PubChem CID: 71691903

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6886408
• LogD (pH = 7.4): 3.6886437
• Log P: 3.6886437
• Molar Refractivity: 155.7622 cm^3
• Polarizability: 62.003845 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds