(2R,14R,15R)-5-ethoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

• ChemBase ID: 112305
• Molecular Formular: C29H50O
• Molecular Mass: 414.7067
• Monoisotopic Mass: 414.38616622
• SMILES: CCOC1CC[C@]2(C)C3CC[C@]4(C)[C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C
• Canonical SMILES: CCOC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C29H50O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23?,24?,25-,26?,27?,28+,29-/m1/s1
• InChIKey: HVJCKZFYZWPQOO-XHXCSGAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15R)-5-ethoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• IUPAC Traditional name: (2R,14R,15R)-5-ethoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• Synonyms: CHOLESTERYL ETHYL ETHER

Database IDs

• CAS Number: 986-19-6
• PubChem SID: 162097373
• PubChem CID: 56623285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.1128235
• LogD (pH = 7.4): 8.1128235
• Log P: 8.1128235
• Molar Refractivity: 130.1163 cm^3
• Polarizability: 51.746323 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223436

MP Biomedicals Rare Chemical collection