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

• ChemBase ID: 225994
• Molecular Formular: C32H50N2O5S
• Molecular Mass: 574.8148
• Monoisotopic Mass: 574.34404371
• 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](CC3)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]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)/t18-,19-,20-,21+,22-,23+,24+,25+,31+,32-/m1/s1
• InChIKey: CDGVAEWSECUOJI-ONVXSZQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281904
• PubChem CID: 71691985

CALCULATED PROPERTIES

• Acid pKa: 10.815056
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.1353774
• LogD (pH = 7.4): 6.135221
• Log P: 6.13538
• Molar Refractivity: 157.861 cm^3
• Polarizability: 61.747787 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