(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]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide

• ChemBase ID: 224876
• Molecular Formular: C30H49N3O3S
• Molecular Mass: 531.79336
• Monoisotopic Mass: 531.34946344
• 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)Nc1sc(nn1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1nnc(s1)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)C
• InChI: InChI=1S/C30H49N3O3S/c1-17(2)14-26-32-33-28(37-26)31-25(36)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(34)15-19(29)16-24(27)35/h17-24,27,34-35H,6-16H2,1-5H3,(H,31,33,36)/t18-,19+,20-,21-,22+,23+,24+,27+,29+,30-/m1/s1
• InChIKey: NOAZBBMBSWNICG-PYOQXWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide
• IUPAC Traditional name: (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]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164280786
• PubChem CID: 52994416

CALCULATED PROPERTIES

• Acid pKa: 10.447487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.1620855
• LogD (pH = 7.4): 5.161722
• Log P: 5.1620917
• Molar Refractivity: 150.5728 cm^3
• Polarizability: 58.267292 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds