ethyl 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]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 226322
• Molecular Formular: C31H48N2O5S
• Molecular Mass: 560.78822
• Monoisotopic Mass: 560.32839365
• SMILES: c1(sc(nc1C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)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/c1-6-38-28(37)27-18(3)32-29(39-27)33-26(36)12-7-17(2)22-10-11-23-21-9-8-19-15-20(34)13-14-30(19,4)24(21)16-25(35)31(22,23)5/h17,19-25,34-35H,6-16H2,1-5H3,(H,32,33,36)/t17-,19-,20-,21+,22-,23+,24+,25+,30+,31-/m1/s1
• InChIKey: CWVITNZICBEWQN-IZKKDQORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 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]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164282232
• PubChem CID: 71692270

CALCULATED PROPERTIES

• Acid pKa: 10.618284
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.192695
• LogD (pH = 7.4): 5.192449
• Log P: 5.1926985
• Molar Refractivity: 153.3053 cm^3
• Polarizability: 59.911034 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds