(4R)-1-(thiomorpholin-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: 225883
• Molecular Formular: C28H47NO4S
• Molecular Mass: 493.74208
• Monoisotopic Mass: 493.32257999
• 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)N1CCSCC1)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)N1CCSCC1)C)C)O)C
• InChI: InChI=1S/C28H47NO4S/c1-17(4-7-25(33)29-10-12-34-13-11-29)20-5-6-21-26-22(16-24(32)28(20,21)3)27(2)9-8-19(30)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
• InChIKey: FWBMVKAALUUDMW-SREHDYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-(thiomorpholin-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-(thiomorpholin-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: 164281793
• PubChem CID: 71691895

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.484059
• LogD (pH = 7.4): 2.4840627
• Log P: 2.4840627
• Molar Refractivity: 137.765 cm^3
• Polarizability: 54.787693 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds