ethyl 2-{2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 225924
• Molecular Formular: C31H48N2O5S
• Molecular Mass: 560.78822
• Monoisotopic Mass: 560.32839365
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1nc(CC(=O)OCC)cs1)C)C
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H48N2O5S/c1-5-38-28(37)15-20-17-39-29(32-20)33-27(36)11-6-18(2)23-9-10-24-22-8-7-19-14-21(34)12-13-30(19,3)25(22)16-26(35)31(23,24)4/h17-19,21-26,34-35H,5-16H2,1-4H3,(H,32,33,36)/t18-,19-,21-,22+,23-,24+,25+,26+,30+,31-/m1/s1
• InChIKey: WBTLPPUSNCDUMK-RGQBGPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]-1,3-thiazol-4-yl}acetate

Database IDs

• PubChem SID: 164281834
• PubChem CID: 71691930

CALCULATED PROPERTIES

• Acid pKa: 10.769842
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.0949016
• LogD (pH = 7.4): 5.0947285
• Log P: 5.0949044
• Molar Refractivity: 152.6091 cm^3
• Polarizability: 59.993652 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds