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

• ChemBase ID: 211609
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H34N2O4/c1-14-4-3-5-20(2)12-16-17(18-21(14,20)27-18)15(19(25)26-16)13-23-8-6-22(7-9-23)10-11-24/h14-18,24H,3-13H2,1-2H3/t14-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: VWQJVKQHXUQUIJ-XTUDOTINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267519
• PubChem CID: 16403962

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5901799
• LogD (pH = 7.4): 0.17661114
• Log P: 1.19597
• Molar Refractivity: 101.6641 cm^3
• Polarizability: 40.90893 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds