ethyl 2-{2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 224680
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[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)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H48N2O5S/c1-5-38-27(37)16-20-17-39-29(32-20)33-26(36)9-6-18(2)22-7-8-23-28-24(11-13-31(22,23)4)30(3)12-10-21(34)14-19(30)15-25(28)35/h17-19,21-25,28,34-35H,5-16H2,1-4H3,(H,32,33,36)/t18-,19+,21-,22-,23+,24+,25+,28+,30+,31-/m1/s1
• InChIKey: HPHYEQRBSLRHJE-XLGDWFHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-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,7S,9S,10R,11S,14R,15R)-5,9-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: 164280590
• PubChem CID: 52994351

CALCULATED PROPERTIES

• Acid pKa: 10.769842
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.016948
• LogD (pH = 7.4): 5.0167747
• Log P: 5.0169506
• Molar Refractivity: 152.6861 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