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

• ChemBase ID: 226253
• 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](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CC(OCC1)c1ccccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCOC(C1)c1ccccc1)C)C)C
• InChI: InChI=1S/C34H51NO4/c1-22(9-14-32(38)35-17-18-39-30(21-35)23-7-5-4-6-8-23)27-12-13-28-26-11-10-24-19-25(36)15-16-33(24,2)29(26)20-31(37)34(27,28)3/h4-8,22,24-31,36-37H,9-21H2,1-3H3/t22-,24-,25-,26+,27-,28+,29+,30?,31+,33+,34-/m1/s1
• InChIKey: XRFDMWGHJRKUTA-DSLUZQMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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]-1-(2-phenylmorpholin-4-yl)pentan-1-one
• IUPAC Traditional name: (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]-1-(2-phenylmorpholin-4-yl)pentan-1-one

Database IDs

• PubChem SID: 164282163
• PubChem CID: 71692212

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.997406
• LogD (pH = 7.4): 4.9974084
• Log P: 4.9974084
• Molar Refractivity: 154.1697 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