(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 193387
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C20H32N2O3/c1-13-5-4-6-19(2)11-15-16(17-20(13,19)25-17)14(18(23)24-15)12-22-9-7-21(3)8-10-22/h13-17H,4-12H2,1-3H3/t13-,14?,15+,16+,17-,19+,20-/m0/s1
• InChIKey: UVBXCDUMHJEYSC-XVHYXPGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164249297
• PubChem CID: 16398080

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.000328
• LogD (pH = 7.4): 0.750148
• Log P: 1.886072
• Molar Refractivity: 95.3718 cm^3
• Polarizability: 38.43541 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds