(1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-[(4-phenylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

• ChemBase ID: 184664
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C([C@@H]4CCC(=C)[C@@H]3CC2O1)CN1CCN(CC1)c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCN(CC1)c1ccccc1)CCC(=C)[C@H]1[C@@H]2[C@]2(C)OC2C1
• InChI: InChI=1S/C25H32N2O3/c1-16-8-9-18-20(15-26-10-12-27(13-11-26)17-6-4-3-5-7-17)24(28)29-23(18)22-19(16)14-21-25(22,2)30-21/h3-7,18-23H,1,8-15H2,2H3/t18-,19-,20?,21?,22-,23-,25+/m0/s1
• InChIKey: JQLKAAOKGOHJGL-FBZHBVCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-[(4-phenylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC Traditional name: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-[(4-phenylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

Database IDs

• PubChem SID: 164240574
• PubChem CID: 16396046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49119547
• LogD (pH = 7.4): 2.2642696
• Log P: 3.1826572
• Molar Refractivity: 115.9523 cm^3
• Polarizability: 45.557102 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds