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

• ChemBase ID: 200910
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(Cc5ccccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCN(CC1)Cc1ccccc1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H36N2O3/c1-18-8-9-22-20(23(29)30-26(22)21(18)10-11-25(2)24(26)31-25)17-28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-7,18,20-22,24H,8-17H2,1-2H3/t18-,20?,21+,22+,24-,25-,26-/m1/s1
• InChIKey: VLXSIFXMPPOTIR-CIWOESGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-[(4-benzylpiperazin-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-benzylpiperazin-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: 164256820
• PubChem CID: 16399741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8083914
• LogD (pH = 7.4): 2.556624
• Log P: 3.7054255
• Molar Refractivity: 120.0923 cm^3
• Polarizability: 48.02483 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds