(4R)-N-benzyl-N-methyl-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 225932
• Molecular Formular: C32H49NO4
• Molecular Mass: 511.73576
• Monoisotopic Mass: 511.36615905
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)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)C[C@H]([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)O)C
• InChI: InChI=1S/C32H49NO4/c1-20(10-13-29(37)33(4)19-21-8-6-5-7-9-21)24-11-12-25-30-26(18-28(36)32(24,25)3)31(2)15-14-23(34)16-22(31)17-27(30)35/h5-9,20,22-28,30,34-36H,10-19H2,1-4H3/t20-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: HNHJDBZRMBVOMM-QVNHKTGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-benzyl-N-methyl-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-benzyl-N-methyl-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164281842
• PubChem CID: 57880298

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8473754
• LogD (pH = 7.4): 3.847377
• Log P: 3.847377
• Molar Refractivity: 147.0175 cm^3
• Polarizability: 58.35942 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds