(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-(4-phenylpiperidin-1-yl)pentan-1-one

• ChemBase ID: 225173
• Molecular Formular: C35H53NO3
• Molecular Mass: 535.80022
• Monoisotopic Mass: 535.40254456
• 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)N1CCC(CC1)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)N1CCC(CC1)c1ccccc1)C)C)C
• InChI: InChI=1S/C35H53NO3/c1-23(9-14-33(39)36-19-16-25(17-20-36)24-7-5-4-6-8-24)29-12-13-30-28-11-10-26-21-27(37)15-18-34(26,2)31(28)22-32(38)35(29,30)3/h4-8,23,25-32,37-38H,9-22H2,1-3H3/t23-,26-,27-,28+,29-,30+,31+,32+,34+,35-/m1/s1
• InChIKey: WFNHXDBEYHHWAW-RPKWQDNBSA-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-(4-phenylpiperidin-1-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-(4-phenylpiperidin-1-yl)pentan-1-one

Database IDs

• PubChem SID: 164281083
• PubChem CID: 56723731

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7028503
• LogD (pH = 7.4): 5.702858
• Log P: 5.702858
• Molar Refractivity: 157.598 cm^3
• Polarizability: 62.54982 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds