ethyl 4-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]piperazine-1-carboxylate

• ChemBase ID: 224726
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[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)CC[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/C31H52N2O5/c1-5-38-29(37)33-16-14-32(15-17-33)27(36)9-6-20(2)23-7-8-24-28-25(11-13-31(23,24)4)30(3)12-10-22(34)18-21(30)19-26(28)35/h20-26,28,34-35H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26+,28+,30+,31-/m1/s1
• InChIKey: GXOSOLHKVMYJQT-RZAQPKAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-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,7S,9S,10R,11S,14R,15R)-5,9-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: 164280636
• PubChem CID: 52994361

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.403825
• LogD (pH = 7.4): 3.403828
• Log P: 3.4038281
• Molar Refractivity: 147.5829 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