methyl 5-(propan-2-yl)-2-[(4R)-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]pentanamido]-1,3-thiazole-4-carboxylate

• ChemBase ID: 226048
• Molecular Formular: C32H50N2O6S
• Molecular Mass: 590.8142
• Monoisotopic Mass: 590.33895833
• SMILES: c1(nc(sc1C(C)C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(C)C)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[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/C32H50N2O6S/c1-16(2)28-27(29(39)40-6)34-30(41-28)33-25(38)10-7-17(3)20-8-9-21-26-22(15-24(37)32(20,21)5)31(4)12-11-19(35)13-18(31)14-23(26)36/h16-24,26,35-37H,7-15H2,1-6H3,(H,33,34,38)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,31+,32-/m1/s1
• InChIKey: MILCWOSHTYXBCA-LHIXZBBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(propan-2-yl)-2-[(4R)-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]pentanamido]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-isopropyl-2-[(4R)-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]pentanamido]-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164281958
• PubChem CID: 71692032

CALCULATED PROPERTIES

• Acid pKa: 10.815056
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.8266125
• LogD (pH = 7.4): 4.8264565
• Log P: 4.826615
• Molar Refractivity: 159.4535 cm^3
• Polarizability: 62.39237 Å^3
• Polar Surface Area: 128.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds