(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-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one

• ChemBase ID: 226410
• Molecular Formular: C35H54N2O4
• Molecular Mass: 566.81426
• Monoisotopic Mass: 566.40835822
• 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)N1CCN(c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H54N2O4/c1-23(5-14-33(40)37-19-17-36(18-20-37)25-7-9-27(41-4)10-8-25)29-12-13-30-28-11-6-24-21-26(38)15-16-34(24,2)31(28)22-32(39)35(29,30)3/h7-10,23-24,26,28-32,38-39H,5-6,11-22H2,1-4H3/t23-,24-,26-,28+,29-,30+,31+,32+,34+,35-/m1/s1
• InChIKey: QNLVFFKIXJYAPU-VSOVLZJYSA-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-(4-methoxyphenyl)piperazin-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-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one

Database IDs

• PubChem SID: 164282320
• PubChem CID: 71692351

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.999013
• LogD (pH = 7.4): 5.0120683
• Log P: 5.012237
• Molar Refractivity: 163.8242 cm^3
• Polarizability: 64.35356 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds