(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2Z)-2-bromo-3-phenylprop-2-enoate

• ChemBase ID: 224172
• Molecular Formular: C36H51BrO2
• Molecular Mass: 595.69294
• Monoisotopic Mass: 594.30724287
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C(=C/c3ccccc3)/Br)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C(=C/c1ccccc1)/Br)C)C
• InChI: InChI=1S/C36H51BrO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)39-34(38)33(37)22-26-12-7-6-8-13-26/h6-8,12-14,22,24-25,28-32H,9-11,15-21,23H2,1-5H3/b33-22-/t25-,28+,29?,30-,31?,32?,35+,36-/m1/s1
• InChIKey: QKTPJYZZYJPYGU-DXIVONDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2Z)-2-bromo-3-phenylprop-2-enoate
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2Z)-2-bromo-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164280082
• PubChem CID: 51052157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.70044
• LogD (pH = 7.4): 10.70044
• Log P: 10.70044
• Molar Refractivity: 167.7935 cm^3
• Polarizability: 65.58314 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds