(4R)-N-(1H-1,3-benzodiazol-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: 223768
• 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](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)Nc1nc2c([nH]1)cccc2)C)C)O)C
• InChI: InChI=1S/C31H45N3O3/c1-18(8-11-27(37)34-29-32-24-6-4-5-7-25(24)33-29)21-9-10-22-28-23(13-15-31(21,22)3)30(2)14-12-20(35)16-19(30)17-26(28)36/h4-7,18-23,26,28,35-36H,8-17H2,1-3H3,(H2,32,33,34,37)/t18-,19+,20-,21-,22+,23+,26+,28+,30+,31-/m1/s1
• InChIKey: DAHAKHKOAOERSL-WCIQSHDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1H-1,3-benzodiazol-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-(1H-1,3-benzodiazol-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: 164279678
• PubChem CID: 49652475

CALCULATED PROPERTIES

• Acid pKa: 9.689636
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 5.1176105
• LogD (pH = 7.4): 5.116062
• Log P: 5.1181154
• Molar Refractivity: 145.9349 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