(1R,5S,8R,9S,12R,14R)-4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 202505
• Molecular Formular: C32H40N2O3
• Molecular Mass: 500.6716
• Monoisotopic Mass: 500.30389315
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(C(c5ccccc5)c5ccccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C32H40N2O3/c1-22-13-14-27-25(29(35)36-32(27)26(22)15-16-31(2)30(32)37-31)21-33-17-19-34(20-18-33)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30H,13-21H2,1-2H3/t22-,25?,26+,27+,30-,31-,32-/m1/s1
• InChIKey: UDWSBTVGDHQAFN-BAERFQPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164258415
• PubChem CID: 16400195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5458882
• LogD (pH = 7.4): 4.2821865
• Log P: 5.4896655
• Molar Refractivity: 144.3751 cm^3
• Polarizability: 57.628605 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds