(4R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-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]pentanamide

• ChemBase ID: 224603
• Molecular Formular: C29H45N3O3S
• Molecular Mass: 515.7509
• Monoisotopic Mass: 515.31816332
• SMILES: s1c(nnc1C1CC1)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)CC2)CC1)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)C1CC1)C)C)O)C
• InChI: InChI=1S/C29H45N3O3S/c1-16(4-9-24(35)30-27-32-31-26(36-27)17-5-6-17)20-7-8-21-25-22(11-13-29(20,21)3)28(2)12-10-19(33)14-18(28)15-23(25)34/h16-23,25,33-34H,4-15H2,1-3H3,(H,30,32,35)/t16-,18+,19-,20-,21+,22+,23+,25+,28+,29-/m1/s1
• InChIKey: ZAIPBWYDCQDCHE-YBQXDBLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280513
• PubChem CID: 52994329

CALCULATED PROPERTIES

• Acid pKa: 10.441702
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5097585
• LogD (pH = 7.4): 4.50939
• Log P: 4.5097647
• Molar Refractivity: 144.1955 cm^3
• Polarizability: 55.705975 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds