(4R,8R,10R,14S)-10,14-dimethyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 212588
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C/C=C/c1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C28H38N2O3/c1-20-8-6-12-27(2)18-23-24(25-28(20,27)33-25)22(26(31)32-23)19-30-16-14-29(15-17-30)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-11,20,22-25H,6,8,12-19H2,1-2H3/b11-7+/t20-,22?,23+,24+,25?,27+,28?/m0/s1
• InChIKey: XVVRRFBYFQNSIN-VOSUMYIISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268498
• PubChem CID: 16404546

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4071515
• LogD (pH = 7.4): 3.1699498
• Log P: 4.220461
• Molar Refractivity: 130.303 cm^3
• Polarizability: 51.547707 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds