ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

• ChemBase ID: 226430
• Molecular Formular: C31H52N2O5
• Molecular Mass: 532.75498
• Monoisotopic Mass: 532.38762277
• 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)N1CCN(C(=O)OCC)CC1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H52N2O5/c1-5-38-29(37)33-16-14-32(15-17-33)28(36)11-6-20(2)24-9-10-25-23-8-7-21-18-22(34)12-13-30(21,3)26(23)19-27(35)31(24,25)4/h20-27,34-35H,5-19H2,1-4H3/t20-,21-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
• InChIKey: GFGBLIVVHHYJQM-YIHQWROLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164282340
• PubChem CID: 71692372

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4817786
• LogD (pH = 7.4): 3.4817817
• Log P: 3.4817817
• Molar Refractivity: 147.5059 cm^3
• Polarizability: 58.541073 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds