(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-(2-phenylmorpholin-4-yl)pentan-1-one

• ChemBase ID: 224543
• Molecular Formular: C34H51NO4
• Molecular Mass: 537.77304
• Monoisotopic Mass: 537.38180912
• 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)N1CC(OCC1)c1ccccc1)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)N1CCOC(C1)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C34H51NO4/c1-22(9-12-31(38)35-17-18-39-30(21-35)23-7-5-4-6-8-23)26-10-11-27-32-28(14-16-34(26,27)3)33(2)15-13-25(36)19-24(33)20-29(32)37/h4-8,22,24-30,32,36-37H,9-21H2,1-3H3/t22-,24+,25-,26-,27+,28+,29+,30?,32+,33+,34-/m1/s1
• InChIKey: KRIVSIICMOAGSZ-NIJKEEIKSA-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-(2-phenylmorpholin-4-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-(2-phenylmorpholin-4-yl)pentan-1-one

Database IDs

• PubChem SID: 164280453
• PubChem CID: 52994317

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.919452
• LogD (pH = 7.4): 4.9194546
• Log P: 4.9194546
• Molar Refractivity: 154.2467 cm^3
• Polarizability: 61.385075 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds