(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-methyl-1,3,4-thiadiazol-2-yl)pentanamide

• ChemBase ID: 224554
• Molecular Formular: C27H43N3O3S
• Molecular Mass: 489.71362
• Monoisotopic Mass: 489.30251325
• 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)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1nnc(s1)C)C)C)O)C
• InChI: InChI=1S/C27H43N3O3S/c1-15(5-8-23(33)28-25-30-29-16(2)34-25)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(31)13-17(26)14-22(24)32/h15,17-22,24,31-32H,5-14H2,1-4H3,(H,28,30,33)/t15-,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1
• InChIKey: ADGQIWGQPJYIJI-JIANXNGTSA-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-methyl-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-methyl-1,3,4-thiadiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280464
• PubChem CID: 52994319

CALCULATED PROPERTIES

• Acid pKa: 10.456181
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7299619
• LogD (pH = 7.4): 3.729606
• Log P: 3.7299683
• Molar Refractivity: 136.7963 cm^3
• Polarizability: 52.753136 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds