(4R)-N-benzyl-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-methylpentanamide

• ChemBase ID: 226006
• Molecular Formular: C32H49NO3
• Molecular Mass: 495.73636
• Monoisotopic Mass: 495.37124443
• 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)N(Cc1ccccc1)C)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)N(Cc1ccccc1)C)C)C)C
• InChI: InChI=1S/C32H49NO3/c1-21(10-15-30(36)33(4)20-22-8-6-5-7-9-22)26-13-14-27-25-12-11-23-18-24(34)16-17-31(23,2)28(25)19-29(35)32(26,27)3/h5-9,21,23-29,34-35H,10-20H2,1-4H3/t21-,23-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: PAVJOZNQYWWJBQ-OSLOGPOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-benzyl-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-methylpentanamide
• IUPAC Traditional name: (4R)-N-benzyl-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-methylpentanamide

Database IDs

• PubChem SID: 164281916
• PubChem CID: 71691996

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1561403
• LogD (pH = 7.4): 5.1561418
• Log P: 5.1561418
• Molar Refractivity: 145.425 cm^3
• Polarizability: 57.749027 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds