(4R)-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]-N-(3-acetamidophenyl)pentanamide

• ChemBase ID: 226370
• 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](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1cc(NC(=O)C)ccc1)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)Nc1cccc(c1)NC(=O)C)C)C)C
• InChI: InChI=1S/C32H48N2O4/c1-19(8-13-30(38)34-23-7-5-6-22(17-23)33-20(2)35)26-11-12-27-25-10-9-21-16-24(36)14-15-31(21,3)28(25)18-29(37)32(26,27)4/h5-7,17,19,21,24-29,36-37H,8-16,18H2,1-4H3,(H,33,35)(H,34,38)/t19-,21-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: GHFPDRFBANRKTL-PEPOXBJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-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]-N-(3-acetamidophenyl)pentanamide
• IUPAC Traditional name: (4R)-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]-N-(3-acetamidophenyl)pentanamide

Database IDs

• PubChem SID: 164282280
• PubChem CID: 71692311

CALCULATED PROPERTIES

• Acid pKa: 13.682154
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 4.463271
• LogD (pH = 7.4): 4.463271
• Log P: 4.4632716
• Molar Refractivity: 152.3371 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