(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-(3-acetamidophenyl)pentanamide

• ChemBase ID: 224521
• Molecular Formular: C32H48N2O4
• Molecular Mass: 524.73452
• Monoisotopic Mass: 524.36140803
• 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)Nc1cc(NC(=O)C)ccc1)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)Nc1cccc(c1)NC(=O)C)C)C)O)C
• InChI: InChI=1S/C32H48N2O4/c1-19(8-11-29(38)34-23-7-5-6-22(18-23)33-20(2)35)25-9-10-26-30-27(13-15-32(25,26)4)31(3)14-12-24(36)16-21(31)17-28(30)37/h5-7,18-19,21,24-28,30,36-37H,8-17H2,1-4H3,(H,33,35)(H,34,38)/t19-,21+,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: DGKFLYBPEZZGGV-AOQYDMNASA-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-(3-acetamidophenyl)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-(3-acetamidophenyl)pentanamide

Database IDs

• PubChem SID: 164280431
• PubChem CID: 52994307

CALCULATED PROPERTIES

• Acid pKa: 13.682154
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.385318
• LogD (pH = 7.4): 4.385318
• Log P: 4.385318
• Molar Refractivity: 152.4141 cm^3
• Polarizability: 58.925785 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds