(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]-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-1-one

• ChemBase ID: 224518
• Molecular Formular: C33H51N3O3
• Molecular Mass: 537.77634
• Monoisotopic Mass: 537.39304251
• 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(c2ncccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)c1ccccn1)C)C)O)C
• InChI: InChI=1S/C33H51N3O3/c1-22(7-10-30(39)36-18-16-35(17-19-36)29-6-4-5-15-34-29)25-8-9-26-31-27(12-14-33(25,26)3)32(2)13-11-24(37)20-23(32)21-28(31)38/h4-6,15,22-28,31,37-38H,7-14,16-21H2,1-3H3/t22-,23+,24-,25-,26+,27+,28+,31+,32+,33-/m1/s1
• InChIKey: HUNMKYSNJWDJOJ-NTYSHOIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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]-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-1-one
• IUPAC Traditional name: (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]-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-1-one

Database IDs

• PubChem SID: 164280428
• PubChem CID: 52994305

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6016989
• LogD (pH = 7.4): 4.4268036
• Log P: 4.46874
• Molar Refractivity: 155.5946 cm^3
• Polarizability: 60.937786 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds