(4R)-N-(1H-1,3-benzodiazol-2-yl)-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]pentanamide

• ChemBase ID: 225832
• Molecular Formular: C31H45N3O3
• Molecular Mass: 507.7073
• Monoisotopic Mass: 507.34609232
• SMILES: c1(nc2c([nH]1)cccc2)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
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1nc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C31H45N3O3/c1-18(8-13-28(37)34-29-32-25-6-4-5-7-26(25)33-29)22-11-12-23-21-10-9-19-16-20(35)14-15-30(19,2)24(21)17-27(36)31(22,23)3/h4-7,18-24,27,35-36H,8-17H2,1-3H3,(H2,32,33,34,37)/t18-,19-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1
• InChIKey: UTDXURRIUASXHX-JURVNPNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1H-1,3-benzodiazol-2-yl)-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]pentanamide
• IUPAC Traditional name: (4R)-N-(1H-1,3-benzodiazol-2-yl)-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]pentanamide

Database IDs

• PubChem SID: 164281742
• PubChem CID: 71753601

CALCULATED PROPERTIES

• Acid pKa: 9.689636
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 5.195564
• LogD (pH = 7.4): 5.194016
• Log P: 5.1960692
• Molar Refractivity: 145.8579 cm^3
• Polarizability: 58.3752 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds