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

• ChemBase ID: 225970
• Molecular Formular: C31H52N2O6
• Molecular Mass: 548.75438
• Monoisotopic Mass: 548.38253739
• 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)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]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H52N2O6/c1-5-39-29(38)33-14-12-32(13-15-33)27(37)9-6-19(2)22-7-8-23-28-24(18-26(36)31(22,23)4)30(3)11-10-21(34)16-20(30)17-25(28)35/h19-26,28,34-36H,5-18H2,1-4H3/t19-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1
• InChIKey: RXIADYFOLNILQW-HNHDQWNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281880
• PubChem CID: 71691965

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 2.1730137
• LogD (pH = 7.4): 2.173017
• Log P: 2.173017
• Molar Refractivity: 149.0984 cm^3
• Polarizability: 59.17988 Å^3
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 18.296339
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds